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PUBCHEM-ZINC06246973

 MMsINC code: MMs03636659
Type: Neutral
Formula: C19H25N3O
SMILES:   O(CC)c1cc(ccc1)C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C19H25N3O/c1-3-23-17-6-4-5-16(13-17)19(22-11-9-20-10-12-22)18-8-7-15(2)14-21-18/h4-8,13-14,19-20H,3,9-12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.37285  SlogP: 2.87882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123853  Sterimol/B1: 2.60327  Sterimol/B2: 5.58369  Sterimol/B3: 5.85478
  Sterimol/B4: 7.13193  Sterimol/L: 15.2517 
 
 Surface and Volume Properties
  Accessible surface: 599.574  Positive charged surface: 455.374  Negative charged surface: 144.2  Volume: 326.75
  Hydrophobic surface: 538.234  Hydrophilic surface: 61.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03636660
PUBCHEM-ZINC06246973