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ENAMINE-ZINC02654647

 MMsINC code: MMs01277929
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N1CCCN(CC1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C19H25N3O/c1-21-9-4-10-22(12-11-21)19(23)14-7-8-18-16(13-14)15-5-2-3-6-17(15)20-18/h7-8,13,20H,2-6,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.05223  SlogP: 2.82434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086184  Sterimol/B1: 2.31822  Sterimol/B2: 2.89953  Sterimol/B3: 5.37473
  Sterimol/B4: 7.31357  Sterimol/L: 15.8722 
 
 Surface and Volume Properties
  Accessible surface: 561.542  Positive charged surface: 450.813  Negative charged surface: 104.788  Volume: 317
  Hydrophobic surface: 502.974  Hydrophilic surface: 58.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01277930
ENAMINE-ZINC02654647