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NCID-ZINC01695917

 MMsINC code: MMs02326751
Type: Neutral
Formula: C13H21N3O
SMILES:   O=C(Nc1ccccc1C)NCCCN(C)C
InChI:   InChI=1/C13H21N3O/c1-11-7-4-5-8-12(11)15-13(17)14-9-6-10-16(2)3/h4-5,7-8H,6,9-10H2,1-3H3,(H2,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -1.68832  SlogP: 2.06822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178134  Sterimol/B1: 1.969  Sterimol/B2: 2.87921  Sterimol/B3: 2.9753
  Sterimol/B4: 6.80056  Sterimol/L: 17.0417 
 
 Surface and Volume Properties
  Accessible surface: 513.216  Positive charged surface: 397.329  Negative charged surface: 115.887  Volume: 251.5
  Hydrophobic surface: 455.655  Hydrophilic surface: 57.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02326752
NCID-ZINC01695917