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CHEMDIV-ZINC06782323

 MMsINC code: MMs01022342
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C24H26N4O2/c1-26(17-19-9-3-2-4-10-19)15-8-14-25-23(29)18-28-21-12-6-5-11-20(21)27-16-7-13-22(27)24(28)30/h2-7,9-13,16H,8,14-15,17-18H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.95752  SlogP: 3.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263906  Sterimol/B1: 3.37326  Sterimol/B2: 3.80237  Sterimol/B3: 4.22072
  Sterimol/B4: 6.74641  Sterimol/L: 21.9169 
 
 Surface and Volume Properties
  Accessible surface: 717.172  Positive charged surface: 444.596  Negative charged surface: 272.575  Volume: 400
  Hydrophobic surface: 603.736  Hydrophilic surface: 113.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01022343
CHEMDIV-ZINC06782323