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CHEMDIV-ZINC06737694

 MMsINC code: MMs01005939
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)CCc1nc2cccnc2n1-c1ccccc1
InChI:   InChI=1/C26H27N5O/c32-25(30-18-16-29(17-19-30)20-21-8-3-1-4-9-21)14-13-24-28-23-12-7-15-27-26(23)31(24)22-10-5-2-6-11-22/h1-12,15H,13-14,16-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -5.13135  SlogP: 3.96387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15541  Sterimol/B1: 2.55524  Sterimol/B2: 4.60469  Sterimol/B3: 5.51416
  Sterimol/B4: 8.35553  Sterimol/L: 18.3017 
 
 Surface and Volume Properties
  Accessible surface: 742.793  Positive charged surface: 505.083  Negative charged surface: 237.71  Volume: 425.875
  Hydrophobic surface: 674.451  Hydrophilic surface: 68.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01005940
CHEMDIV-ZINC06737694