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PUBCHEM-ZINC05344595

 MMsINC code: MMs03245292
Type: Neutral
Formula: C18H19N3O3
SMILES:   O=C1N(CCO)C(=O)c2c3c1ccc(N1CCNCC1)c3ccc2
InChI:   InChI=1/C18H19N3O3/c22-11-10-21-17(23)13-3-1-2-12-15(20-8-6-19-7-9-20)5-4-14(16(12)13)18(21)24/h1-5,19,22H,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -3.45326  SlogP: 0.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705212  Sterimol/B1: 2.50462  Sterimol/B2: 3.57798  Sterimol/B3: 3.71671
  Sterimol/B4: 7.47609  Sterimol/L: 16.057 
 
 Surface and Volume Properties
  Accessible surface: 539.733  Positive charged surface: 397.392  Negative charged surface: 132.346  Volume: 304.25
  Hydrophobic surface: 396.286  Hydrophilic surface: 143.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03245293
PUBCHEM-ZINC05344595