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COMGENEX-ZINC06689268

 MMsINC code: MMs01184374
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)CC(C)C)C1CCCC1
InChI:   InChI=1/C22H31N3O/c1-17(2)14-25(22(26)19-9-6-7-10-19)16-21-23-12-13-24(21)15-20-11-5-4-8-18(20)3/h4-5,8,11-13,17,19H,6-7,9-10,14-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.06694  SlogP: 4.94742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188525  Sterimol/B1: 3.5714  Sterimol/B2: 4.897  Sterimol/B3: 6.34321
  Sterimol/B4: 6.55946  Sterimol/L: 15.1708 
 
 Surface and Volume Properties
  Accessible surface: 629.806  Positive charged surface: 441  Negative charged surface: 188.806  Volume: 378.375
  Hydrophobic surface: 551.397  Hydrophilic surface: 78.409
 
 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.