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ASINEX-ZINC00412938

 MMsINC code: MMs00129857
Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C18H23N3O2/c1-12-7-3-6-10-16(12)19-17(22)11-21-18(23)15-9-5-4-8-14(15)13(2)20-21/h4-5,8-9,12,16H,3,6-7,10-11H2,1-2H3,(H,19,22)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -3.9383  SlogP: 2.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517588  Sterimol/B1: 2.1945  Sterimol/B2: 3.47743  Sterimol/B3: 3.59645
  Sterimol/B4: 7.41002  Sterimol/L: 16.11 
 
 Surface and Volume Properties
  Accessible surface: 570.074  Positive charged surface: 384.183  Negative charged surface: 185.891  Volume: 313.75
  Hydrophobic surface: 475.513  Hydrophilic surface: 94.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.