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PUBCHEM-ZINC00182736

 MMsINC code: MMs02637234
Type: Neutral
Formula: C18H18N2
SMILES:   [nH]1c2c(CCNC2c2cc(ccc2)C)c2c1cccc2
InChI:   InChI=1/C18H18N2/c1-12-5-4-6-13(11-12)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.99389  SlogP: 3.80689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11869  Sterimol/B1: 2.51598  Sterimol/B2: 3.75067  Sterimol/B3: 5.37928
  Sterimol/B4: 7.091  Sterimol/L: 14.4478 
 
 Surface and Volume Properties
  Accessible surface: 505.252  Positive charged surface: 318.805  Negative charged surface: 181.512  Volume: 270.625
  Hydrophobic surface: 473.429  Hydrophilic surface: 31.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02637235
PUBCHEM-ZINC00182736