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KEYORGANICS-ZINC03104896

 MMsINC code: MMs02112419
Type: Neutral
Formula: C23H23N5O
SMILES:   O(C)c1cc(ccc1)-c1nc(nc(N2CCN(CC2)C)c1C#N)-c1ccccc1
InChI:   InChI=1/C23H23N5O/c1-27-11-13-28(14-12-27)23-20(16-24)21(18-9-6-10-19(15-18)29-2)25-22(26-23)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -6.05529  SlogP: 3.44268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529456  Sterimol/B1: 3.48349  Sterimol/B2: 3.61096  Sterimol/B3: 3.81086
  Sterimol/B4: 10.4109  Sterimol/L: 18.0838 
 
 Surface and Volume Properties
  Accessible surface: 676.871  Positive charged surface: 473.008  Negative charged surface: 194.721  Volume: 382.25
  Hydrophobic surface: 580.012  Hydrophilic surface: 96.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02112420
KEYORGANICS-ZINC03104896