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PUBCHEM-ZINC03737417

 MMsINC code: MMs03064619
Type: Neutral
Formula: C20H22N2
SMILES:   [nH]1c2c(CCNC2c2cc(cc(c2)C)C)c2cc(ccc12)C
InChI:   InChI=1/C20H22N2/c1-12-4-5-18-17(11-12)16-6-7-21-19(20(16)22-18)15-9-13(2)8-14(3)10-15/h4-5,8-11,19,21-22H,6-7H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -4.94173  SlogP: 4.42373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16168  Sterimol/B1: 3.74906  Sterimol/B2: 4.16434  Sterimol/B3: 4.52259
  Sterimol/B4: 6.79191  Sterimol/L: 15.1197 
 
 Surface and Volume Properties
  Accessible surface: 568.86  Positive charged surface: 373.624  Negative charged surface: 189.608  Volume: 307
  Hydrophobic surface: 536.135  Hydrophilic surface: 32.725
 
 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


MMs03064620
PUBCHEM-ZINC03737417