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COMGENEX-ZINC04424127

 MMsINC code: MMs01139037
Type: Neutral
Formula: C20H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)CCN(C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C20H33N3O2/c1-5-7-14-21-20(25)23(16(3)6-2)15-13-19(24)22-17(4)18-11-9-8-10-12-18/h8-12,16-17H,5-7,13-15H2,1-4H3,(H,21,25)(H,22,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -3.54833  SlogP: 3.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951108  Sterimol/B1: 2.02816  Sterimol/B2: 4.08668  Sterimol/B3: 4.21888
  Sterimol/B4: 11.0977  Sterimol/L: 17.2338 
 
 Surface and Volume Properties
  Accessible surface: 693.909  Positive charged surface: 485.209  Negative charged surface: 208.7  Volume: 375.25
  Hydrophobic surface: 560.123  Hydrophilic surface: 133.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.