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PUBCHEM-ZINC06241692

 MMsINC code: MMs03632585
Type: Neutral
Formula: C24H26N4O
SMILES:   O(C)c1ccccc1-c1c(-c2ccc(N(CC)CC)cc2)c(C#N)c(nc1C)N
InChI:   InChI=1/C24H26N4O/c1-5-28(6-2)18-13-11-17(12-14-18)23-20(15-25)24(26)27-16(3)22(23)19-9-7-8-10-21(19)29-4/h7-14H,5-6H2,1-4H3,(H2,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -6.30817  SlogP: 5.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15955  Sterimol/B1: 3.70701  Sterimol/B2: 4.61831  Sterimol/B3: 5.2775
  Sterimol/B4: 8.68053  Sterimol/L: 14.8775 
 
 Surface and Volume Properties
  Accessible surface: 660.444  Positive charged surface: 457.323  Negative charged surface: 202.278  Volume: 399.625
  Hydrophobic surface: 463.59  Hydrophilic surface: 196.854
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.