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COMGENEX-ZINC06682680

 MMsINC code: MMs01180813
Type: Tautomer
Formula: C23H30N2O3
SMILES:   O1CCN(CC1)CCN(C(=O)c1cc2CCOc2cc1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C23H30N2O3/c26-23(20-3-4-22-19(15-20)5-10-28-22)25(7-6-24-8-11-27-12-9-24)16-21-14-17-1-2-18(21)13-17/h1-4,15,17-18,21H,5-14,16H2/t17-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.27187  SlogP: 2.60807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793266  Sterimol/B1: 2.82782  Sterimol/B2: 3.54908  Sterimol/B3: 3.74505
  Sterimol/B4: 9.92944  Sterimol/L: 17.0907 
 
 Surface and Volume Properties
  Accessible surface: 648.389  Positive charged surface: 496.822  Negative charged surface: 151.567  Volume: 381.625
  Hydrophobic surface: 562.275  Hydrophilic surface: 86.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01180812
COMGENEX-ZINC06682680