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COMGENEX-ZINC06724832

 MMsINC code: MMs01195426
Type: Ionized
Formula: C24H29ClN3O2+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC[NH+]1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28ClN3O2/c1-27-17-22(20-4-2-3-5-23(20)27)21(18-6-8-19(25)9-7-18)16-24(29)26-10-11-28-12-14-30-15-13-28/h2-9,17,21H,10-16H2,1H3,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.968 g/mol  logS: -4.20004  SlogP: 2.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109957  Sterimol/B1: 2.4381  Sterimol/B2: 2.8486  Sterimol/B3: 7.75805
  Sterimol/B4: 8.80186  Sterimol/L: 18.5213 
 
 Surface and Volume Properties
  Accessible surface: 735.309  Positive charged surface: 505.891  Negative charged surface: 225.738  Volume: 425
  Hydrophobic surface: 647.622  Hydrophilic surface: 87.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01195425
COMGENEX-ZINC06724832