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PUBCHEM-ZINC06418457

 MMsINC code: MMs03719696
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CC)c1c2c(ccc1OC)C(NCC2)c1ccncc1C
InChI:   InChI=1/C18H22N2O2/c1-4-22-18-15-8-10-20-17(13-7-9-19-11-12(13)2)14(15)5-6-16(18)21-3/h5-7,9,11,17,20H,4,8,10H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.40745  SlogP: 3.12789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773776  Sterimol/B1: 3.27958  Sterimol/B2: 3.50485  Sterimol/B3: 3.99174
  Sterimol/B4: 7.29102  Sterimol/L: 14.8753 
 
 Surface and Volume Properties
  Accessible surface: 544.47  Positive charged surface: 432.048  Negative charged surface: 112.422  Volume: 303.25
  Hydrophobic surface: 478.431  Hydrophilic surface: 66.039
 
 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


MMs03719697
PUBCHEM-ZINC06418457