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ASINEX-ZINC01333706

 MMsINC code: MMs00238342
Type: Neutral
Formula: C22H29N5O
SMILES:   O(C)c1ccc(cc1)C(N(Cc1ccccc1)CC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H29N5O/c1-6-26(16-17-10-8-7-9-11-17)20(18-12-14-19(28-5)15-13-18)21-23-24-25-27(21)22(2,3)4/h7-15,20H,6,16H2,1-5H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=135.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -3.82776  SlogP: 4.7216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284954  Sterimol/B1: 2.50569  Sterimol/B2: 4.25733  Sterimol/B3: 7.761
  Sterimol/B4: 9.74384  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 637.409  Positive charged surface: 399.908  Negative charged surface: 206.531  Volume: 385.25
  Hydrophobic surface: 549.526  Hydrophilic surface: 87.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00238343
ASINEX-ZINC01333706