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PUBCHEM-ZINC06547038

 MMsINC code: MMs03790277
Type: Neutral
Formula: C18H19N3
SMILES:   [nH]1c2c(CCNC2c2nc(ccc2)C)c2cc(ccc12)C
InChI:   InChI=1/C18H19N3/c1-11-6-7-15-14(10-11)13-8-9-19-18(17(13)21-15)16-5-3-4-12(2)20-16/h3-7,10,18-19,21H,8-9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -3.20206  SlogP: 3.51031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627792  Sterimol/B1: 2.86244  Sterimol/B2: 3.99606  Sterimol/B3: 4.13041
  Sterimol/B4: 6.74048  Sterimol/L: 14.529 
 
 Surface and Volume Properties
  Accessible surface: 529  Positive charged surface: 347.72  Negative charged surface: 175.373  Volume: 284.25
  Hydrophobic surface: 496.797  Hydrophilic surface: 32.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03790278
PUBCHEM-ZINC06547038