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CHEMDIV-ZINC04572074

 MMsINC code: MMs00938168
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1
InChI:   InChI=1/C25H30N4O2/c1-4-28-12-14-29(15-13-28)24-16-18(3)22-17-20(8-11-23(22)27-24)26-25(30)19-6-9-21(10-7-19)31-5-2/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.40753  SlogP: 4.33612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159153  Sterimol/B1: 2.45007  Sterimol/B2: 4.54827  Sterimol/B3: 4.6045
  Sterimol/B4: 4.78339  Sterimol/L: 25.313 
 
 Surface and Volume Properties
  Accessible surface: 747.981  Positive charged surface: 528.407  Negative charged surface: 215.272  Volume: 418.125
  Hydrophobic surface: 628.643  Hydrophilic surface: 119.338
 
 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


MMs00938169
CHEMDIV-ZINC04572074