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CHEMDIV-ZINC04881567

 MMsINC code: MMs00960415
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(N1CCN(CC1)C)CCC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1
InChI:   InChI=1/C24H33N5O2/c1-18-16-22(28-10-4-3-5-11-28)26-21-7-6-19(17-20(18)21)25-23(30)8-9-24(31)29-14-12-27(2)13-15-29/h6-7,16-17H,3-5,8-15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -3.5194  SlogP: 3.02622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016409  Sterimol/B1: 2.67825  Sterimol/B2: 2.77122  Sterimol/B3: 4.04956
  Sterimol/B4: 7.66832  Sterimol/L: 23.299 
 
 Surface and Volume Properties
  Accessible surface: 750.579  Positive charged surface: 599.089  Negative charged surface: 146.82  Volume: 421.125
  Hydrophobic surface: 650.561  Hydrophilic surface: 100.018
 
 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


MMs00960416
CHEMDIV-ZINC04881567