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COMGENEX-ZINC04380124

 MMsINC code: MMs01135338
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H27N3O2/c1-4-5-10-23-22(26)14-19(17-7-6-8-18(13-17)27-3)20-15-24-21-12-16(2)9-11-25(20)21/h6-9,11-13,15,19H,4-5,10,14H2,1-3H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.9256  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886964  Sterimol/B1: 2.91955  Sterimol/B2: 3.7168  Sterimol/B3: 4.86458
  Sterimol/B4: 9.41047  Sterimol/L: 19.6112 
 
 Surface and Volume Properties
  Accessible surface: 685.39  Positive charged surface: 490.218  Negative charged surface: 195.173  Volume: 374.125
  Hydrophobic surface: 595.378  Hydrophilic surface: 90.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.