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COMGENEX-ZINC00746785

 MMsINC code: MMs01127187
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C23H27N3O2/c27-22(13-8-17-6-2-1-3-7-17)24-19-11-12-21(26-14-4-5-15-26)20(16-19)23(28)25-18-9-10-18/h1-3,6-7,11-12,16,18H,4-5,8-10,13-15H2,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.47656  SlogP: 3.75027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419221  Sterimol/B1: 3.11946  Sterimol/B2: 3.63712  Sterimol/B3: 4.29813
  Sterimol/B4: 7.96169  Sterimol/L: 19.6155 
 
 Surface and Volume Properties
  Accessible surface: 705.206  Positive charged surface: 481.02  Negative charged surface: 224.186  Volume: 386.625
  Hydrophobic surface: 576.85  Hydrophilic surface: 128.356
 
 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.