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COMGENEX-ZINC06774284

 MMsINC code: MMs01206305
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC)C(=O)NC(C)C
InChI:   InChI=1/C22H30N4O2/c1-5-24(22(28)23-16(2)3)15-20(27)26-14-13-25-12-8-11-19(25)21(26)18-10-7-6-9-17(18)4/h6-12,16,21H,5,13-15H2,1-4H3,(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.19526  SlogP: 3.52992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153147  Sterimol/B1: 2.69593  Sterimol/B2: 2.88715  Sterimol/B3: 6.0708
  Sterimol/B4: 8.42728  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 659.557  Positive charged surface: 450.592  Negative charged surface: 208.965  Volume: 387.625
  Hydrophobic surface: 542.285  Hydrophilic surface: 117.272
 
 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.