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ASINEX-ZINC04847891

 MMsINC code: MMs00378181
Type: Neutral
Formula: C22H28N6O2
SMILES:   O(C)c1cc(OC)ccc1C(N1CCN(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N6O2/c1-26-11-13-27(14-12-26)21(19-10-9-18(29-2)15-20(19)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=142.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -2.61603  SlogP: 2.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12993  Sterimol/B1: 1.97233  Sterimol/B2: 3.29129  Sterimol/B3: 5.72121
  Sterimol/B4: 11.2289  Sterimol/L: 16.8971 
 
 Surface and Volume Properties
  Accessible surface: 652.934  Positive charged surface: 475.341  Negative charged surface: 144.702  Volume: 397.5
  Hydrophobic surface: 602.022  Hydrophilic surface: 50.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00378182
ASINEX-ZINC04847891