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PUBCHEM-ZINC03701988

 MMsINC code: MMs03049119
Type: Ionized
Formula: C19H26ClN4O+
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2CC[NH+](CC2)CC)c(OC)cc1
InChI:   InChI=1/C19H25ClN4O/c1-3-23-10-7-13(8-11-23)18-15-6-9-21-19(15)24(22-18)16-12-14(20)4-5-17(16)25-2/h4-5,12-13,21H,3,6-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=101.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -3.43065  SlogP: 2.28447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659288  Sterimol/B1: 2.98675  Sterimol/B2: 4.23883  Sterimol/B3: 4.36817
  Sterimol/B4: 7.53007  Sterimol/L: 17.5599 
 
 Surface and Volume Properties
  Accessible surface: 615.401  Positive charged surface: 443.093  Negative charged surface: 172.307  Volume: 356.625
  Hydrophobic surface: 531.553  Hydrophilic surface: 83.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03049118
PUBCHEM-ZINC03701988