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ASINEX-ZINC04356356

 MMsINC code: MMs00327115
Type: Ionized
Formula: C21H37N4O2+
SMILES:   O=C(N1CC2[NH+](CCC2)CC1)C1(NC(=O)NC2CCCCC2)CCCCC1
InChI:   InChI=1/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -3.18791  SlogP: 1.2107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120767  Sterimol/B1: 2.6254  Sterimol/B2: 3.72418  Sterimol/B3: 4.05307
  Sterimol/B4: 10.5042  Sterimol/L: 16.3085 
 
 Surface and Volume Properties
  Accessible surface: 654.593  Positive charged surface: 546.448  Negative charged surface: 108.145  Volume: 394
  Hydrophobic surface: 577.289  Hydrophilic surface: 77.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00327114
ASINEX-ZINC04356356