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ASINEX-ZINC00419817

 MMsINC code: MMs00132953
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(CC)c1ccc(cc1)CC(C(=O)Nc1ncc(cc1)C)C#N
InChI:   InChI=1/C18H19N3O2/c1-3-23-16-7-5-14(6-8-16)10-15(11-19)18(22)21-17-9-4-13(2)12-20-17/h4-9,12,15H,3,10H2,1-2H3,(H,20,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.14137  SlogP: 3.10967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306796  Sterimol/B1: 3.46408  Sterimol/B2: 3.47485  Sterimol/B3: 3.67201
  Sterimol/B4: 4.13989  Sterimol/L: 20.4553 
 
 Surface and Volume Properties
  Accessible surface: 598.094  Positive charged surface: 382.71  Negative charged surface: 215.384  Volume: 308.625
  Hydrophobic surface: 460.025  Hydrophilic surface: 138.069
 
 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.