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NIH-ZINC03046289

 MMsINC code: MMs02525692
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCc1cccnc1
InChI:   InChI=1/C21H21N5O2/c27-20(24-14-16-4-3-8-22-13-16)12-19(25-11-9-23-15-25)21(28)26-10-7-17-5-1-2-6-18(17)26/h1-6,8-9,11,13,15,19H,7,10,12,14H2,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -2.52167  SlogP: 2.47687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851268  Sterimol/B1: 2.39578  Sterimol/B2: 3.60765  Sterimol/B3: 4.87911
  Sterimol/B4: 8.19743  Sterimol/L: 19.3317 
 
 Surface and Volume Properties
  Accessible surface: 649.668  Positive charged surface: 458.561  Negative charged surface: 191.107  Volume: 363.75
  Hydrophobic surface: 551.848  Hydrophilic surface: 97.82
 
 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.