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CHEMDIV-ZINC03025427

 MMsINC code: MMs00904280
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C
InChI:   InChI=1/C25H29N3O/c1-3-19-9-12-22(13-10-19)28-18(2)27-23-17-21(11-14-24(23)28)25(29)26-16-15-20-7-5-4-6-8-20/h7,9-14,17H,3-6,8,15-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.61736  SlogP: 5.51659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287899  Sterimol/B1: 2.23572  Sterimol/B2: 3.05171  Sterimol/B3: 4.01921
  Sterimol/B4: 9.70526  Sterimol/L: 21.6714 
 
 Surface and Volume Properties
  Accessible surface: 723.319  Positive charged surface: 485.856  Negative charged surface: 237.463  Volume: 406.125
  Hydrophobic surface: 619.339  Hydrophilic surface: 103.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.