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ENAMINE-ZINC03415178

 MMsINC code: MMs01428330
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(NC1CCCCCC1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H28N4O/c23-18(20-16-7-3-1-2-4-8-16)15-21-11-13-22(14-12-21)17-9-5-6-10-19-17/h5-6,9-10,16H,1-4,7-8,11-15H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -2.57107  SlogP: 2.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605727  Sterimol/B1: 2.39867  Sterimol/B2: 2.66007  Sterimol/B3: 4.83662
  Sterimol/B4: 6.15987  Sterimol/L: 18.6073 
 
 Surface and Volume Properties
  Accessible surface: 599.365  Positive charged surface: 480.557  Negative charged surface: 118.808  Volume: 325
  Hydrophobic surface: 542.914  Hydrophilic surface: 56.451
 
 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


MMs01428331
ENAMINE-ZINC03415178