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COMGENEX-ZINC04720001

 MMsINC code: MMs01155255
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1C)C)c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O2/c1-14-5-4-6-17(12-14)21-24-20-9-10-27(13-18(20)22(28)26-21)23(29)25-19-8-7-15(2)11-16(19)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.61362  SlogP: 3.68016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406321  Sterimol/B1: 2.20608  Sterimol/B2: 2.81824  Sterimol/B3: 5.48249
  Sterimol/B4: 6.4453  Sterimol/L: 20.7305 
 
 Surface and Volume Properties
  Accessible surface: 678.063  Positive charged surface: 429.535  Negative charged surface: 248.528  Volume: 375.625
  Hydrophobic surface: 573.277  Hydrophilic surface: 104.786
 
 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.