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ASINEX-ZINC04190695

 MMsINC code: MMs00316801
Type: Neutral
Formula: C18H27N5O
SMILES:   Oc1ccc(cc1)C(N(CC)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H27N5O/c1-3-22(4-2)17(14-10-12-16(24)13-11-14)18-19-20-21-23(18)15-8-6-5-7-9-15/h10-13,15,17,24H,3-9H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -2.46425  SlogP: 3.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179846  Sterimol/B1: 2.40188  Sterimol/B2: 4.35954  Sterimol/B3: 6.11643
  Sterimol/B4: 6.78067  Sterimol/L: 14.4401 
 
 Surface and Volume Properties
  Accessible surface: 560.603  Positive charged surface: 378.791  Negative charged surface: 152.537  Volume: 329.125
  Hydrophobic surface: 454.359  Hydrophilic surface: 106.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00316802
ASINEX-ZINC04190695