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COMGENEX-ZINC04366781

 MMsINC code: MMs01132659
Type: Ionized
Formula: C27H36N3O2+
SMILES:   o1c(ccc1C[NH+](Cc1ccc(cc1)C(C)(C)C)C(C)C)C(=O)NCCc1ncccc1
InChI:   InChI=1/C27H35N3O2/c1-20(2)30(18-21-9-11-22(12-10-21)27(3,4)5)19-24-13-14-25(32-24)26(31)29-17-15-23-8-6-7-16-28-23/h6-14,16,20H,15,17-19H2,1-5H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.604 g/mol  logS: -6.44861  SlogP: 4.47087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105254  Sterimol/B1: 2.36107  Sterimol/B2: 4.73615  Sterimol/B3: 5.10526
  Sterimol/B4: 10.8751  Sterimol/L: 19.0705 
 
 Surface and Volume Properties
  Accessible surface: 809.136  Positive charged surface: 549.976  Negative charged surface: 259.161  Volume: 471
  Hydrophobic surface: 662.187  Hydrophilic surface: 146.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01132658
COMGENEX-ZINC04366781