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COMGENEX-ZINC06689128

 MMsINC code: MMs01184215
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC=C)C1CCC1
InChI:   InChI=1/C21H27N3O/c1-4-11-24(21(25)18-6-5-7-18)15-20-22-10-12-23(20)14-19-13-16(2)8-9-17(19)3/h4,8-10,12-13,18H,1,5-7,11,14-15H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.79112  SlogP: 4.39574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191598  Sterimol/B1: 2.30252  Sterimol/B2: 3.07127  Sterimol/B3: 6.04947
  Sterimol/B4: 9.39553  Sterimol/L: 14.6858 
 
 Surface and Volume Properties
  Accessible surface: 609.638  Positive charged surface: 311.146  Negative charged surface: 160.505  Volume: 357.25
  Hydrophobic surface: 521.02  Hydrophilic surface: 88.618
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.