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IFLAB-ZINC00429818

 MMsINC code: MMs01978900
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(NCc1cc2cc([nH]c2cc1)C)CCC1CCCCC1
InChI:   InChI=1/C19H26N2O/c1-14-11-17-12-16(7-9-18(17)21-14)13-20-19(22)10-8-15-5-3-2-4-6-15/h7,9,11-12,15,21H,2-6,8,10,13H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -5.33271  SlogP: 4.71942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054845  Sterimol/B1: 2.29468  Sterimol/B2: 3.0353  Sterimol/B3: 5.14038
  Sterimol/B4: 5.89167  Sterimol/L: 19.5825 
 
 Surface and Volume Properties
  Accessible surface: 608.521  Positive charged surface: 431.12  Negative charged surface: 171.837  Volume: 317.75
  Hydrophobic surface: 527.252  Hydrophilic surface: 81.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.