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IBS-ZINC02336512

 MMsINC code: MMs01836013
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(N1CCN(CC1)CC)c1nc2c(cc1)cccc2
InChI:   InChI=1/C16H19N3O/c1-2-18-9-11-19(12-10-18)16(20)15-8-7-13-5-3-4-6-14(13)17-15/h3-8H,2,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.54042  SlogP: 2.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042672  Sterimol/B1: 2.6961  Sterimol/B2: 2.9224  Sterimol/B3: 3.62892
  Sterimol/B4: 7.27724  Sterimol/L: 14.5011 
 
 Surface and Volume Properties
  Accessible surface: 512.772  Positive charged surface: 354.237  Negative charged surface: 153.031  Volume: 271.75
  Hydrophobic surface: 439.254  Hydrophilic surface: 73.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01836014
IBS-ZINC02336512