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COMGENEX-ZINC04630565

 MMsINC code: MMs01152729
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCC)ccc1N1CCCC1
InChI:   InChI=1/C23H29N3O2/c1-3-9-22(27)25-19-12-13-21(26-14-7-8-15-26)20(16-19)23(28)24-17(2)18-10-5-4-6-11-18/h4-6,10-13,16-17H,3,7-9,14-15H2,1-2H3,(H,24,28)(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.03235  SlogP: 4.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824111  Sterimol/B1: 2.54434  Sterimol/B2: 3.62725  Sterimol/B3: 3.69675
  Sterimol/B4: 11.6842  Sterimol/L: 16.1968 
 
 Surface and Volume Properties
  Accessible surface: 693.519  Positive charged surface: 485.313  Negative charged surface: 208.206  Volume: 391.625
  Hydrophobic surface: 575.864  Hydrophilic surface: 117.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.