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COMGENEX-ZINC06775430

 MMsINC code: MMs01207581
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1)CN(CC(C)C)C(=O)NCCC
InChI:   InChI=1/C23H32N4O2/c1-4-12-24-23(29)26(16-18(2)3)17-21(28)27-15-14-25-13-8-11-20(25)22(27)19-9-6-5-7-10-19/h5-11,13,18,22H,4,12,14-17H2,1-3H3,(H,24,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -2.99944  SlogP: 3.8592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171731  Sterimol/B1: 2.86899  Sterimol/B2: 3.05178  Sterimol/B3: 6.82818
  Sterimol/B4: 8.73638  Sterimol/L: 16.7516 
 
 Surface and Volume Properties
  Accessible surface: 686.652  Positive charged surface: 484.693  Negative charged surface: 201.959  Volume: 408.75
  Hydrophobic surface: 576.432  Hydrophilic surface: 110.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.