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COMGENEX-ZINC06769624

 MMsINC code: MMs01203000
Type: Neutral
Formula: C23H34N2O2
SMILES:   O(C(C(=O)N(CC1CCC=CC1)CC1N(CCC1)CC)c1ccccc1)C
InChI:   InChI=1/C23H34N2O2/c1-3-24-16-10-15-21(24)18-25(17-19-11-6-4-7-12-19)23(26)22(27-2)20-13-8-5-9-14-20/h4-6,8-9,13-14,19,21-22H,3,7,10-12,15-18H2,1-2H3/t19-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.537 g/mol  logS: -3.35519  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228265  Sterimol/B1: 2.55209  Sterimol/B2: 3.84877  Sterimol/B3: 7.73016
  Sterimol/B4: 7.78144  Sterimol/L: 14.9432 
 
 Surface and Volume Properties
  Accessible surface: 645.85  Positive charged surface: 473.611  Negative charged surface: 172.239  Volume: 389.125
  Hydrophobic surface: 567.49  Hydrophilic surface: 78.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01203001
COMGENEX-ZINC06769624