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PUBCHEM-ZINC03581083

 MMsINC code: MMs03016945
Type: Neutral
Formula: C23H24N4O3
SMILES:   o1c2c(c(C)c1C(=O)c1nccn1C)c(OCCCNCc1cccnc1)ccc2
InChI:   InChI=1/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.07531  SlogP: 4.28502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162239  Sterimol/B1: 3.59339  Sterimol/B2: 3.64402  Sterimol/B3: 3.81173
  Sterimol/B4: 7.89462  Sterimol/L: 22.5303 
 
 Surface and Volume Properties
  Accessible surface: 731.05  Positive charged surface: 545.367  Negative charged surface: 180.282  Volume: 395
  Hydrophobic surface: 638.547  Hydrophilic surface: 92.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03016946
PUBCHEM-ZINC03581083