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ANALYTICONDISCOVERY-ZINC04277784

 MMsINC code: MMs00035313
Type: Ionized
Formula: C25H37N4O7+
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)CO
C)C(OC)=O
InChI:   InChI=1/C25H36N4O7/c1-34-16-22(30)29-13-12-28(24(32)18-8-10-26-11-9-18)15-21(29)23(31)27-20(25(33)36-3)14-17-4-6-19(35-2)7-5-17/h4-7,18,20-21,26H,8-16H2,1-3H3,(H,27,31)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.592 g/mol  logS: -2.52708  SlogP: -1.44533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802871  Sterimol/B1: 2.33972  Sterimol/B2: 2.91022  Sterimol/B3: 5.70478
  Sterimol/B4: 13.871  Sterimol/L: 20.1125 
 
 Surface and Volume Properties
  Accessible surface: 848.456  Positive charged surface: 680.502  Negative charged surface: 167.954  Volume: 488.5
  Hydrophobic surface: 665.33  Hydrophilic surface: 183.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035312
ANALYTICONDISCOVERY-ZINC04277784