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PUBCHEM-ZINC02006663

 MMsINC code: MMs02846662
Type: Neutral
Formula: C17H20N2O
SMILES:   O(C)c1c2n(c3c(c2ccc1)cccc3)CCN(C)C
InChI:   InChI=1/C17H20N2O/c1-18(2)11-12-19-15-9-5-4-7-13(15)14-8-6-10-16(20-3)17(14)19/h4-10H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.36374  SlogP: 3.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787177  Sterimol/B1: 2.29118  Sterimol/B2: 3.20961  Sterimol/B3: 4.15726
  Sterimol/B4: 8.20205  Sterimol/L: 12.8095 
 
 Surface and Volume Properties
  Accessible surface: 504.519  Positive charged surface: 364.934  Negative charged surface: 128.458  Volume: 280.625
  Hydrophobic surface: 501.711  Hydrophilic surface: 2.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02846663
PUBCHEM-ZINC02006663