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CHEMDIV-ZINC06737969

MMsINC code: MMs01006243

Type: Ionized
Formula: C21H23N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CC[NH+](CC1)C
InChI:   InChI=1/C21H22N4O2/c1-3-22-15-12-16(25-10-8-24(2)9-11-25)19-18-17(15)20(26)13-6-4-5-7-14(13)21(18)27-23-19/h4-7,12,22H,3,8-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=136.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.77382  SlogP: 1.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456361  Sterimol/B1: 2.46232  Sterimol/B2: 3.26822  Sterimol/B3: 3.84782
  Sterimol/B4: 11.2895  Sterimol/L: 16.6127 
 
 Surface and Volume Properties
  Accessible surface: 619.076  Positive charged surface: 462.071  Negative charged surface: 151.582  Volume: 353.125
  Hydrophobic surface: 472.643  Hydrophilic surface: 146.433
 
 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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MMs01006242
CHEMDIV-ZINC06737969