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PUBCHEM-ZINC00385646

 MMsINC code: MMs02669867
Type: Neutral
Formula: C16H19N3O2
SMILES:   O(C(=O)c1c2nc[nH]c2ccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C16H19N3O2/c1-19-10-5-6-11(19)8-12(7-10)21-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-4,9-12H,5-8H2,1H3,(H,17,18)/t10-,11+,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.18896  SlogP: 2.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577513  Sterimol/B1: 2.85651  Sterimol/B2: 4.17037  Sterimol/B3: 4.2558
  Sterimol/B4: 5.25432  Sterimol/L: 15.4674 
 
 Surface and Volume Properties
  Accessible surface: 514.555  Positive charged surface: 390.033  Negative charged surface: 124.521  Volume: 276.125
  Hydrophobic surface: 440.221  Hydrophilic surface: 74.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02669868
PUBCHEM-ZINC00385646