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CHEMDIV-ZINC06797286

 MMsINC code: MMs01025787
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCN(Cc1ccccc1)CC
InChI:   InChI=1/C24H27N5O2/c1-2-27(17-19-9-4-3-5-10-19)15-8-14-25-22(30)18-29-23-20(11-6-13-26-23)28-16-7-12-21(28)24(29)31/h3-7,9-13,16H,2,8,14-15,17-18H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -3.33785  SlogP: 3.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470045  Sterimol/B1: 2.55813  Sterimol/B2: 2.91717  Sterimol/B3: 4.87968
  Sterimol/B4: 9.08614  Sterimol/L: 18.6531 
 
 Surface and Volume Properties
  Accessible surface: 738.356  Positive charged surface: 472.796  Negative charged surface: 265.56  Volume: 414.5
  Hydrophobic surface: 593.922  Hydrophilic surface: 144.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01025788
CHEMDIV-ZINC06797286