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ANALYTICONDISCOVERY-ZINC05396060

 MMsINC code: MMs00035596
Type: Ionized
Formula: C24H36N5O5+
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)C1CC[NH2
+]CC1)C)C
InChI:   InChI=1/C24H35N5O5/c1-16(24(33)34-4)26-21(30)20-15-28(22(31)17-5-7-19(8-6-17)27(2)3)13-14-29(20)23(32)18-9-11-25-12-10-18/h5-8,16,18,20,25H,9-15H2,1-4H3,(H,26,30)/p+1/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.582 g/mol  logS: -2.52721  SlogP: -0.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984488  Sterimol/B1: 2.80567  Sterimol/B2: 5.34762  Sterimol/B3: 6.04195
  Sterimol/B4: 11.1163  Sterimol/L: 18.3434 
 
 Surface and Volume Properties
  Accessible surface: 815.342  Positive charged surface: 646.416  Negative charged surface: 168.926  Volume: 466.875
  Hydrophobic surface: 624.112  Hydrophilic surface: 191.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035595
ANALYTICONDISCOVERY-ZINC05396060