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PUBCHEM-ZINC03736438

 MMsINC code: MMs03063929
Type: Neutral
Formula: C20H22N2
SMILES:   [nH]1c2c(CCNC2c2ccc(cc2)CC)c2cc(ccc12)C
InChI:   InChI=1/C20H22N2/c1-3-14-5-7-15(8-6-14)19-20-16(10-11-21-19)17-12-13(2)4-9-18(17)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -4.98303  SlogP: 4.36926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841219  Sterimol/B1: 2.52149  Sterimol/B2: 3.07632  Sterimol/B3: 4.59833
  Sterimol/B4: 8.34357  Sterimol/L: 15.6268 
 
 Surface and Volume Properties
  Accessible surface: 565.095  Positive charged surface: 381.253  Negative charged surface: 178.425  Volume: 308
  Hydrophobic surface: 505.468  Hydrophilic surface: 59.627
 
 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


MMs03063930
PUBCHEM-ZINC03736438