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COMGENEX-ZINC06682912

 MMsINC code: MMs01181070
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(C(C(=O)N(Cc1n(c2c(c1)cccc2)C)CCN1CCCC1)c1ccccc1)C
InChI:   InChI=1/C25H31N3O2/c1-26-22(18-21-12-6-7-13-23(21)26)19-28(17-16-27-14-8-9-15-27)25(29)24(30-2)20-10-4-3-5-11-20/h3-7,10-13,18,24H,8-9,14-17,19H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.12266  SlogP: 4.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245305  Sterimol/B1: 2.46128  Sterimol/B2: 4.97261  Sterimol/B3: 5.20692
  Sterimol/B4: 8.80231  Sterimol/L: 16.8019 
 
 Surface and Volume Properties
  Accessible surface: 698.738  Positive charged surface: 488.626  Negative charged surface: 206.086  Volume: 419.25
  Hydrophobic surface: 667.109  Hydrophilic surface: 31.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01181071
COMGENEX-ZINC06682912