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PUBCHEM-ZINC06247207

 MMsINC code: MMs03636871
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1ncc(cc1)CC)c1ncc(cc1)C
InChI:   InChI=1/C19H23N3O2/c1-3-14-7-9-16(21-12-14)18(15-8-6-13(2)11-20-15)22-10-4-5-17(22)19(23)24/h6-9,11-12,17-18H,3-5,10H2,1-2H3,(H,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.19817  SlogP: 3.08129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118071  Sterimol/B1: 3.62453  Sterimol/B2: 3.95902  Sterimol/B3: 5.2865
  Sterimol/B4: 6.736  Sterimol/L: 14.8096 
 
 Surface and Volume Properties
  Accessible surface: 583.868  Positive charged surface: 417.414  Negative charged surface: 166.454  Volume: 326.5
  Hydrophobic surface: 486.525  Hydrophilic surface: 97.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03636872
PUBCHEM-ZINC06247207