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CHEMBLOCK-ZINC04623212

 MMsINC code: MMs00563572
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(CC(=O)Nc1cc2nc3n(CCN(C3)C3CCCCC3)c2cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N4O2/c1-18-7-10-21(11-8-18)31-17-25(30)26-19-9-12-23-22(15-19)27-24-16-28(13-14-29(23)24)20-5-3-2-4-6-20/h7-12,15,20H,2-6,13-14,16-17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.54257  SlogP: 5.04332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169106  Sterimol/B1: 3.18799  Sterimol/B2: 3.52614  Sterimol/B3: 3.91582
  Sterimol/B4: 6.86663  Sterimol/L: 23.8218 
 
 Surface and Volume Properties
  Accessible surface: 747.156  Positive charged surface: 516.193  Negative charged surface: 230.963  Volume: 417.75
  Hydrophobic surface: 659.3  Hydrophilic surface: 87.856
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00563573
CHEMBLOCK-ZINC04623212