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IBS-ZINC06662461

 MMsINC code: MMs01962823
Type: Ionized
Formula: C24H34N5O2+
SMILES:   O=C(NCCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1ccc(cc1)C(C)(C)
C
InChI:   InChI=1/C24H33N5O2/c1-23(2,3)18-6-4-17(5-7-18)22(31)25-12-9-20(30)29-14-10-24(11-15-29)21-19(8-13-28-24)26-16-27-21/h4-7,16,28H,8-15H2,1-3H3,(H,25,31)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -4.65585  SlogP: 1.77597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489138  Sterimol/B1: 3.70893  Sterimol/B2: 4.81129  Sterimol/B3: 5.20219
  Sterimol/B4: 5.35863  Sterimol/L: 21.6036 
 
 Surface and Volume Properties
  Accessible surface: 746.139  Positive charged surface: 577.774  Negative charged surface: 168.365  Volume: 433.125
  Hydrophobic surface: 551.252  Hydrophilic surface: 194.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01962822
IBS-ZINC06662461