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COMGENEX-ZINC06689116

 MMsINC code: MMs01184200
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)C1CCCC1
InChI:   InChI=1/C23H31N3O/c1-17-7-8-18(2)21(13-17)15-25-12-11-24-22(25)16-26(14-19-9-10-19)23(27)20-5-3-4-6-20/h7-8,11-13,19-20H,3-6,9-10,14-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.43882  SlogP: 5.00984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219765  Sterimol/B1: 2.19396  Sterimol/B2: 2.76245  Sterimol/B3: 7.55366
  Sterimol/B4: 7.6713  Sterimol/L: 15.4769 
 
 Surface and Volume Properties
  Accessible surface: 650.432  Positive charged surface: 457.226  Negative charged surface: 193.206  Volume: 388
  Hydrophobic surface: 570.035  Hydrophilic surface: 80.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.