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ASINEX-ZINC04315032

 MMsINC code: MMs00325109
Type: Neutral
Formula: C18H24N4O
SMILES:   O=C(N1CCCC1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H24N4O/c23-17(22-9-3-4-10-22)13-21-11-7-14(8-12-21)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-6,14H,3-4,7-13H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -2.61522  SlogP: 2.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301742  Sterimol/B1: 2.7372  Sterimol/B2: 2.77459  Sterimol/B3: 3.67347
  Sterimol/B4: 5.34209  Sterimol/L: 19.2536 
 
 Surface and Volume Properties
  Accessible surface: 592.898  Positive charged surface: 435.371  Negative charged surface: 157.528  Volume: 318.375
  Hydrophobic surface: 524.201  Hydrophilic surface: 68.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00325110
ASINEX-ZINC04315032