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CHEMDIV-ZINC04970283

 MMsINC code: MMs00975701
Type: Neutral
Formula: C27H25N3O
SMILES:   O(C)c1cc(ccc1)-c1nn(c2c1cnc1c2cc(cc1)CC)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H25N3O/c1-5-19-10-12-25-23(14-19)27-24(16-28-25)26(20-7-6-8-22(15-20)31-4)29-30(27)21-11-9-17(2)18(3)13-21/h6-16H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -8.35655  SlogP: 6.42851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422751  Sterimol/B1: 2.6004  Sterimol/B2: 4.3506  Sterimol/B3: 4.61555
  Sterimol/B4: 8.86064  Sterimol/L: 17.8598 
 
 Surface and Volume Properties
  Accessible surface: 694.797  Positive charged surface: 437.345  Negative charged surface: 246.992  Volume: 413.5
  Hydrophobic surface: 625.472  Hydrophilic surface: 69.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.