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PUBCHEM-ZINC03736390

 MMsINC code: MMs03063877
Type: Neutral
Formula: C20H22N2
SMILES:   [nH]1c2c(CCNC2c2ccccc2C)c2c1c(cc(c2)C)C
InChI:   InChI=1/C20H22N2/c1-12-10-14(3)18-17(11-12)16-8-9-21-19(20(16)22-18)15-7-5-4-6-13(15)2/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -4.62828  SlogP: 4.42373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12842  Sterimol/B1: 2.29047  Sterimol/B2: 3.76957  Sterimol/B3: 6.17515
  Sterimol/B4: 7.33539  Sterimol/L: 14.2923 
 
 Surface and Volume Properties
  Accessible surface: 543.559  Positive charged surface: 354.213  Negative charged surface: 183.881  Volume: 306.25
  Hydrophobic surface: 520.489  Hydrophilic surface: 23.07
 
 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


MMs03063878
PUBCHEM-ZINC03736390