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COMGENEX-ZINC04798355

 MMsINC code: MMs01162641
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C23H24N4O2/c1-18(20-10-6-3-7-11-20)26-22(28)12-15-27(17-19-8-4-2-5-9-19)23(29)21-16-24-13-14-25-21/h2-11,13-14,16,18H,12,15,17H2,1H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -2.97916  SlogP: 3.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853496  Sterimol/B1: 2.18211  Sterimol/B2: 5.85307  Sterimol/B3: 5.99145
  Sterimol/B4: 6.37818  Sterimol/L: 18.2725 
 
 Surface and Volume Properties
  Accessible surface: 673.008  Positive charged surface: 436.134  Negative charged surface: 236.874  Volume: 386.125
  Hydrophobic surface: 568.795  Hydrophilic surface: 104.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.