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PUBCHEM-ZINC06580558

 MMsINC code: MMs03807120
Type: Neutral
Formula: C17H22N2O
SMILES:   OC(C(N)Cc1ccccc1)C(N)Cc1ccccc1
InChI:   InChI=1/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.42946  SlogP: 1.48724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783973  Sterimol/B1: 2.10734  Sterimol/B2: 3.70719  Sterimol/B3: 3.84209
  Sterimol/B4: 4.8324  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 530.504  Positive charged surface: 325.143  Negative charged surface: 205.361  Volume: 284.875
  Hydrophobic surface: 432.652  Hydrophilic surface: 97.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03807121
PUBCHEM-ZINC06580558