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PUBCHEM-ZINC06418457

 MMsINC code: MMs03719697
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC)c1c2c(ccc1OC)C([NH2+]CC2)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/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.38306  SlogP: 2.10169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113961  Sterimol/B1: 3.38079  Sterimol/B2: 3.97132  Sterimol/B3: 4.57547
  Sterimol/B4: 7.40841  Sterimol/L: 14.9333 
 
 Surface and Volume Properties
  Accessible surface: 552.852  Positive charged surface: 446.382  Negative charged surface: 106.469  Volume: 312
  Hydrophobic surface: 472.016  Hydrophilic surface: 80.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03719696
PUBCHEM-ZINC06418457