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PUBCHEM-ZINC01852303

 MMsINC code: MMs02826314
Type: Neutral
Formula: C14H21N3O
SMILES:   O1C(NN=C1CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C14H21N3O/c1-3-17(4-2)11-10-13-15-16-14(18-13)12-8-6-5-7-9-12/h5-9,14,16H,3-4,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.02247  SlogP: 2.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658528  Sterimol/B1: 2.44168  Sterimol/B2: 2.50627  Sterimol/B3: 5.08438
  Sterimol/B4: 6.00511  Sterimol/L: 15.4335 
 
 Surface and Volume Properties
  Accessible surface: 519.867  Positive charged surface: 357.506  Negative charged surface: 162.361  Volume: 265.125
  Hydrophobic surface: 411.647  Hydrophilic surface: 108.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02826315
PUBCHEM-ZINC01852303