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CHEMDIV-ZINC02917347

 MMsINC code: MMs00890799
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NC(CCc1ccccc1)C)C(=CC=C2)C
InChI:   InChI=1/C23H24N4O2/c1-15-8-7-13-27-20(15)25-21-18(23(27)29)14-19(26(21)3)22(28)24-16(2)11-12-17-9-5-4-6-10-17/h4-10,13-14,16H,11-12H2,1-3H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.33553  SlogP: 4.09477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040965  Sterimol/B1: 2.44983  Sterimol/B2: 4.31189  Sterimol/B3: 5.19951
  Sterimol/B4: 6.21918  Sterimol/L: 19.7137 
 
 Surface and Volume Properties
  Accessible surface: 687.428  Positive charged surface: 411.742  Negative charged surface: 275.686  Volume: 384
  Hydrophobic surface: 588.001  Hydrophilic surface: 99.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.