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COMGENEX-ZINC06704513

 MMsINC code: MMs01189055
Type: Neutral
Formula: C23H30N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C)cc1C(=O)NC(C)C
InChI:   InChI=1/C23H30N4O3/c1-16(2)24-23(29)19-15-18(25-17(3)28)9-10-20(19)26-11-13-27(14-12-26)21-7-5-6-8-22(21)30-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.24326  SlogP: 3.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437417  Sterimol/B1: 2.57594  Sterimol/B2: 2.61535  Sterimol/B3: 4.59189
  Sterimol/B4: 10.9439  Sterimol/L: 18.1408 
 
 Surface and Volume Properties
  Accessible surface: 735.53  Positive charged surface: 533.342  Negative charged surface: 202.188  Volume: 410
  Hydrophobic surface: 597.015  Hydrophilic surface: 138.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.