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MAYBRIDGE-ZINC04287699

 MMsINC code: MMs02162941
Type: Neutral
Formula: C10H14N2O
SMILES:   O=Cc1ccc(nc1)N(CC)CC
InChI:   InChI=1/C10H14N2O/c1-3-12(4-2)10-6-5-9(8-13)7-11-10/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -1.02594  SlogP: 1.7403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852654  Sterimol/B1: 2.26637  Sterimol/B2: 2.34149  Sterimol/B3: 3.48867
  Sterimol/B4: 6.65366  Sterimol/L: 11.0702 
 
 Surface and Volume Properties
  Accessible surface: 389.962  Positive charged surface: 285.216  Negative charged surface: 104.746  Volume: 188.375
  Hydrophobic surface: 259.964  Hydrophilic surface: 129.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.