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PUBCHEM-ZINC02075213

 MMsINC code: MMs02869843
Type: Neutral
Formula: C28H30N2
SMILES:   n1(c2c(CCCC2NCCc2ccccc2)c2cc(ccc12)C)Cc1ccccc1
InChI:   InChI=1/C28H30N2/c1-21-15-16-27-25(19-21)24-13-8-14-26(29-18-17-22-9-4-2-5-10-22)28(24)30(27)20-23-11-6-3-7-12-23/h2-7,9-12,15-16,19,26,29H,8,13-14,17-18,20H2,1H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.562 g/mol  logS: -6.12081  SlogP: 6.56956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921562  Sterimol/B1: 2.89257  Sterimol/B2: 4.86026  Sterimol/B3: 4.92245
  Sterimol/B4: 7.33696  Sterimol/L: 19.1047 
 
 Surface and Volume Properties
  Accessible surface: 698.591  Positive charged surface: 431.618  Negative charged surface: 261.345  Volume: 422.625
  Hydrophobic surface: 674.949  Hydrophilic surface: 23.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02869844
PUBCHEM-ZINC02075213