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COMGENEX-ZINC06711458

 MMsINC code: MMs01191420
Type: Ionized
Formula: C27H32N3O2+
SMILES:   O(CC)c1c2cc(n(c2ccc1)CC=C)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-3-15-30-24-13-8-14-26(32-4-2)23(24)21-25(30)27(31)29-19-17-28(18-20-29)16-9-12-22-10-6-5-7-11-22/h3,5-14,21H,1,4,15-20H2,2H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.572 g/mol  logS: -4.93173  SlogP: 3.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890348  Sterimol/B1: 2.46197  Sterimol/B2: 3.19742  Sterimol/B3: 5.45674
  Sterimol/B4: 11.2469  Sterimol/L: 19.2375 
 
 Surface and Volume Properties
  Accessible surface: 766.631  Positive charged surface: 525.953  Negative charged surface: 235.545  Volume: 452.875
  Hydrophobic surface: 646.355  Hydrophilic surface: 120.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01191419
COMGENEX-ZINC06711458