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COMGENEX-ZINC06774274

 MMsINC code: MMs01206295
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1)CN(CC(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C24H34N4O2/c1-18(2)16-27(23(30)25-24(3,4)5)17-21(29)28-15-14-26-13-9-12-20(26)22(28)19-10-7-6-8-11-19/h6-13,18,22H,14-17H2,1-5H3,(H,25,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.45209  SlogP: 4.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101039  Sterimol/B1: 2.18139  Sterimol/B2: 3.06219  Sterimol/B3: 4.67961
  Sterimol/B4: 10.0479  Sterimol/L: 16.1749 
 
 Surface and Volume Properties
  Accessible surface: 717.884  Positive charged surface: 469.864  Negative charged surface: 248.02  Volume: 426.25
  Hydrophobic surface: 577.392  Hydrophilic surface: 140.492
 
 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.