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NCID-ZINC04887459

 MMsINC code: MMs02412806
Type: Neutral
Formula: C28H25N3
SMILES:   [nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2c3c([nH]c2C)cccc3)c
1C
InChI:   InChI=1/C28H25N3/c1-16-25(19-10-4-7-13-22(19)29-16)28(26-17(2)30-23-14-8-5-11-20(23)26)27-18(3)31-24-15-9-6-12-21(24)27/h4-15,28-31H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.529 g/mol  logS: -6.64014  SlogP: 7.23596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.565159  Sterimol/B1: 1.99433  Sterimol/B2: 3.61349  Sterimol/B3: 8.30957
  Sterimol/B4: 8.53613  Sterimol/L: 12.2543 
 
 Surface and Volume Properties
  Accessible surface: 625.169  Positive charged surface: 377.674  Negative charged surface: 245.533  Volume: 406.25
  Hydrophobic surface: 552.679  Hydrophilic surface: 72.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.