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PUBCHEM-ZINC01316931

 MMsINC code: MMs02796329
Type: Neutral
Formula: C23H26N4O
SMILES:   O1CCN(CC1)CCc1nc(N2CCc3c(C2)cccc3)c2c(n1)cccc2
InChI:   InChI=1/C23H26N4O/c1-2-6-19-17-27(12-9-18(19)5-1)23-20-7-3-4-8-21(20)24-22(25-23)10-11-26-13-15-28-16-14-26/h1-8H,9-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.38108  SlogP: 3.33354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894632  Sterimol/B1: 2.097  Sterimol/B2: 4.00744  Sterimol/B3: 4.23897
  Sterimol/B4: 10.4978  Sterimol/L: 17.4035 
 
 Surface and Volume Properties
  Accessible surface: 665.428  Positive charged surface: 484.11  Negative charged surface: 177.851  Volume: 375.25
  Hydrophobic surface: 620.207  Hydrophilic surface: 45.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02796330
PUBCHEM-ZINC01316931