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PUBCHEM-ZINC05674300

 MMsINC code: MMs03343339
Type: Neutral
Formula: C18H26N4O
SMILES:   O1CCN(CC1)CCc1nc(NC(CC)C)c2c(n1)cccc2
InChI:   InChI=1/C18H26N4O/c1-3-14(2)19-18-15-6-4-5-7-16(15)20-17(21-18)8-9-22-10-12-23-13-11-22/h4-7,14H,3,8-13H2,1-2H3,(H,19,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.15455  SlogP: 2.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981489  Sterimol/B1: 1.969  Sterimol/B2: 2.67675  Sterimol/B3: 5.67195
  Sterimol/B4: 9.6774  Sterimol/L: 14.5612 
 
 Surface and Volume Properties
  Accessible surface: 610.828  Positive charged surface: 458.283  Negative charged surface: 146.563  Volume: 325.125
  Hydrophobic surface: 522.544  Hydrophilic surface: 88.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03343340
PUBCHEM-ZINC05674300