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COMGENEX-ZINC05073342

 MMsINC code: MMs01172697
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(Nc1cc(ccc1)CC)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C(C)C)C
InChI:   InChI=1/C27H35N3O/c1-6-23-11-8-13-25(17-23)28-27(31)30(22(5)20(2)3)19-26-14-9-15-29(26)18-24-12-7-10-21(4)16-24/h7-17,20,22H,6,18-19H2,1-5H3,(H,28,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -5.86917  SlogP: 7.01859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153985  Sterimol/B1: 2.75598  Sterimol/B2: 3.86724  Sterimol/B3: 5.6407
  Sterimol/B4: 8.43374  Sterimol/L: 17.2377 
 
 Surface and Volume Properties
  Accessible surface: 719.751  Positive charged surface: 443.095  Negative charged surface: 276.656  Volume: 447.5
  Hydrophobic surface: 612.12  Hydrophilic surface: 107.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.