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NCID-ZINC01564989

 MMsINC code: MMs02226600
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCCN(CC)CC)c1nn(c-2c1CCCc1c-2cccc1)-c1ccccc1
InChI:   InChI=1/C25H30N4O/c1-3-28(4-2)18-17-26-25(30)23-22-16-10-12-19-11-8-9-15-21(19)24(22)29(27-23)20-13-6-5-7-14-20/h5-9,11,13-15H,3-4,10,12,16-18H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.8329  SlogP: 4.09954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439161  Sterimol/B1: 2.3122  Sterimol/B2: 4.88738  Sterimol/B3: 5.07695
  Sterimol/B4: 7.65073  Sterimol/L: 18.7723 
 
 Surface and Volume Properties
  Accessible surface: 716.855  Positive charged surface: 490.62  Negative charged surface: 226.235  Volume: 412.5
  Hydrophobic surface: 612.806  Hydrophilic surface: 104.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02226601
NCID-ZINC01564989