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CHEMBRIDGE-ZINC02495866

 MMsINC code: MMs00711457
Type: Tautomer
Formula: C25H27N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)c2ccccc2)c2c1cccc2)CC
InChI:   InChI=1/C25H27N3/c1-2-28-24-11-7-6-10-22(24)23-18-20(12-13-25(23)28)19-26-14-16-27(17-15-26)21-8-4-3-5-9-21/h3-13,18H,2,14-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.512 g/mol  logS: -5.48472  SlogP: 5.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120396  Sterimol/B1: 2.19373  Sterimol/B2: 4.04033  Sterimol/B3: 6.38133
  Sterimol/B4: 7.26876  Sterimol/L: 17.4444 
 
 Surface and Volume Properties
  Accessible surface: 664.549  Positive charged surface: 431.214  Negative charged surface: 224.022  Volume: 385.875
  Hydrophobic surface: 622.297  Hydrophilic surface: 42.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00711456
CHEMBRIDGE-ZINC02495866