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COMGENEX-ZINC06687499

 MMsINC code: MMs01181838
Type: Neutral
Formula: C21H19N3O2
SMILES:   o1c2c(cc1C(=O)N(C(C)c1ccccc1)Cc1[nH]ccn1)cccc2
InChI:   InChI=1/C21H19N3O2/c1-15(16-7-3-2-4-8-16)24(14-20-22-11-12-23-20)21(25)19-13-17-9-5-6-10-18(17)26-19/h2-13,15H,14H2,1H3,(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.32232  SlogP: 4.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102228  Sterimol/B1: 3.56972  Sterimol/B2: 3.7281  Sterimol/B3: 4.70272
  Sterimol/B4: 6.77005  Sterimol/L: 15.28 
 
 Surface and Volume Properties
  Accessible surface: 584.795  Positive charged surface: 358.403  Negative charged surface: 221.131  Volume: 335.875
  Hydrophobic surface: 498.214  Hydrophilic surface: 86.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.