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ANALYTICONDISCOVERY-ZINC04277823

 MMsINC code: MMs00035359
Type: Neutral
Formula: C25H30N4O7
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)COC)C(O
C)=O
InChI:   InChI=1/C25H30N4O7/c1-34-16-22(30)29-12-11-28(24(32)18-5-4-10-26-14-18)15-21(29)23(31)27-20(25(33)36-3)13-17-6-8-19(35-2)9-7-17/h4-10,14,20-21H,11-13,15-16H2,1-3H3,(H,27,31)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.536 g/mol  logS: -2.98543  SlogP: 0.29007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612241  Sterimol/B1: 2.42193  Sterimol/B2: 3.11934  Sterimol/B3: 4.04485
  Sterimol/B4: 13.3981  Sterimol/L: 17.145 
 
 Surface and Volume Properties
  Accessible surface: 808.251  Positive charged surface: 631.455  Negative charged surface: 176.796  Volume: 463.375
  Hydrophobic surface: 688.095  Hydrophilic surface: 120.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.