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COMGENEX-ZINC06765524

 MMsINC code: MMs01201009
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(C)c1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NCC
InChI:   InChI=1/C23H32N4O3/c1-5-24-23(29)26(15-17(2)3)16-21(28)27-13-12-25-11-7-10-20(25)22(27)18-8-6-9-19(14-18)30-4/h6-11,14,17,22H,5,12-13,15-16H2,1-4H3,(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -2.84805  SlogP: 3.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170569  Sterimol/B1: 2.20325  Sterimol/B2: 5.75166  Sterimol/B3: 7.23809
  Sterimol/B4: 7.39874  Sterimol/L: 16.3058 
 
 Surface and Volume Properties
  Accessible surface: 725.574  Positive charged surface: 509.584  Negative charged surface: 215.99  Volume: 416.875
  Hydrophobic surface: 585.358  Hydrophilic surface: 140.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.