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PUBCHEM-ZINC03737416

 MMsINC code: MMs03064617
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2895 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: 0.161859  Sterimol/B1: 3.70261  Sterimol/B2: 4.29223  Sterimol/B3: 4.72235
  Sterimol/B4: 6.83321  Sterimol/L: 15.4218 
 
 Surface and Volume Properties
  Accessible surface: 572.986  Positive charged surface: 385.652  Negative charged surface: 181.427  Volume: 309.5
  Hydrophobic surface: 535.491  Hydrophilic surface: 37.495
 
 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


MMs03064618
PUBCHEM-ZINC03737416