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CHEMBLOCK-ZINC04576598

 MMsINC code: MMs00558435
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N1CCN(CC1)CC)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-3-27-13-15-28(16-14-27)24(31)21-17-25-29(19-10-5-4-6-11-19)22(21)26-23(30)20-12-8-7-9-18(20)2/h4-12,17H,3,13-16H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.70804  SlogP: 3.21072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839992  Sterimol/B1: 2.94911  Sterimol/B2: 4.68225  Sterimol/B3: 5.7651
  Sterimol/B4: 7.48289  Sterimol/L: 17.6467 
 
 Surface and Volume Properties
  Accessible surface: 679.183  Positive charged surface: 441.8  Negative charged surface: 237.383  Volume: 409.625
  Hydrophobic surface: 606.614  Hydrophilic surface: 72.569
 
 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


MMs00558436
CHEMBLOCK-ZINC04576598