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COMGENEX-ZINC00746492

 MMsINC code: MMs01127101
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C23H29N3O2/c1-4-17-7-9-18(10-8-17)22(27)25-19-11-12-21(26-13-5-6-14-26)20(15-19)23(28)24-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.62435  SlogP: 4.23967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439426  Sterimol/B1: 2.59371  Sterimol/B2: 4.21779  Sterimol/B3: 5.23582
  Sterimol/B4: 7.1665  Sterimol/L: 19.2634 
 
 Surface and Volume Properties
  Accessible surface: 703.745  Positive charged surface: 487.843  Negative charged surface: 215.902  Volume: 389.5
  Hydrophobic surface: 564.279  Hydrophilic surface: 139.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.