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ASINEX-ZINC00307513

 MMsINC code: MMs00115287
Type: Neutral
Formula: C21H24N4O
SMILES:   OC(CN1CCN(CC1)CC#N)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H24N4O/c22-9-10-23-11-13-24(14-12-23)15-17(26)16-25-20-7-3-1-5-18(20)19-6-2-4-8-21(19)25/h1-8,17,26H,10-16H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -3.53492  SlogP: 2.56298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858255  Sterimol/B1: 2.27721  Sterimol/B2: 3.28471  Sterimol/B3: 5.10994
  Sterimol/B4: 8.31315  Sterimol/L: 16.2026 
 
 Surface and Volume Properties
  Accessible surface: 628.842  Positive charged surface: 406.065  Negative charged surface: 211.921  Volume: 354.875
  Hydrophobic surface: 511.504  Hydrophilic surface: 117.338
 
 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


MMs00115288
ASINEX-ZINC00307513