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ASINEX-ZINC04848032

 MMsINC code: MMs00378409
Type: Ionized
Formula: C23H35N6O2+
SMILES:   O=C1Nc2cc(C)c(cc2C=C1C[NH+](C(CCC)c1nnnn1C(C)(C)C)CCO)C
InChI:   InChI=1/C23H34N6O2/c1-7-8-20(21-25-26-27-29(21)23(4,5)6)28(9-10-30)14-18-13-17-11-15(2)16(3)12-19(17)24-22(18)31/h11-13,20,30H,7-10,14H2,1-6H3,(H,24,31)/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -4.31372  SlogP: 2.20604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205232  Sterimol/B1: 2.44538  Sterimol/B2: 4.61488  Sterimol/B3: 7.63315
  Sterimol/B4: 7.87378  Sterimol/L: 16.196 
 
 Surface and Volume Properties
  Accessible surface: 694.33  Positive charged surface: 463.216  Negative charged surface: 198.511  Volume: 436.75
  Hydrophobic surface: 525.462  Hydrophilic surface: 168.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00378408
ASINEX-ZINC04848032