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COMGENEX-ZINC04527512

 MMsINC code: MMs01145477
Type: Ionized
Formula: C27H33N2O2+
SMILES:   O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1)C1CCCCC1)C
InChI:   InChI=1/C27H32N2O2/c1-31-27(30)26-17-9-8-13-23(26)20-29(24-14-6-3-7-15-24)21-25-16-10-18-28(25)19-22-11-4-2-5-12-22/h2,4-5,8-13,16-18,24H,3,6-7,14-15,19-21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -5.11076  SlogP: 5.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27339  Sterimol/B1: 2.09322  Sterimol/B2: 2.5586  Sterimol/B3: 8.44153
  Sterimol/B4: 9.92972  Sterimol/L: 16.1144 
 
 Surface and Volume Properties
  Accessible surface: 676.276  Positive charged surface: 472.349  Negative charged surface: 203.928  Volume: 445.125
  Hydrophobic surface: 644.482  Hydrophilic surface: 31.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01145476
COMGENEX-ZINC04527512