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ASINEX-ZINC04007974

 MMsINC code: MMs00295787
Type: Neutral
Formula: C27H27N3
SMILES:   [nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ccc(N(C)C)cc2)c1C
InChI:   InChI=1/C27H27N3/c1-17-25(21-9-5-7-11-23(21)28-17)27(19-13-15-20(16-14-19)30(3)4)26-18(2)29-24-12-8-6-10-22(24)26/h5-16,27-29H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.534 g/mol  logS: -5.96426  SlogP: 6.51224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359656  Sterimol/B1: 2.82093  Sterimol/B2: 5.48328  Sterimol/B3: 6.3259
  Sterimol/B4: 7.75706  Sterimol/L: 13.6942 
 
 Surface and Volume Properties
  Accessible surface: 651.588  Positive charged surface: 442.839  Negative charged surface: 207.079  Volume: 406.125
  Hydrophobic surface: 599.908  Hydrophilic surface: 51.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.