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PUBCHEM-ZINC06380280

 MMsINC code: MMs03694115
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1N2c3c(CN(CC2C(C)C)CCC)cccc3N1
InChI:   InChI=1/C16H23N3O/c1-4-8-18-9-12-6-5-7-13-15(12)19(16(20)17-13)14(10-18)11(2)3/h5-7,11,14H,4,8-10H2,1-3H3,(H,17,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.78058  SlogP: 3.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133049  Sterimol/B1: 2.99633  Sterimol/B2: 3.59182  Sterimol/B3: 3.86355
  Sterimol/B4: 7.80914  Sterimol/L: 13.3629 
 
 Surface and Volume Properties
  Accessible surface: 495.951  Positive charged surface: 354.446  Negative charged surface: 141.506  Volume: 278.25
  Hydrophobic surface: 368.291  Hydrophilic surface: 127.66
 
 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


MMs03694116
PUBCHEM-ZINC06380280