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CHEMDIV-ZINC06737977

 MMsINC code: MMs01006254
Type: Ionized
Formula: C23H27N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CC[NH+](CC1)CCC
InChI:   InChI=1/C23H26N4O2/c1-3-9-26-10-12-27(13-11-26)18-14-17(24-4-2)19-20-21(18)25-29-23(20)16-8-6-5-7-15(16)22(19)28/h5-8,14,24H,3-4,9-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=136.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.3028  SlogP: 2.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387668  Sterimol/B1: 2.22232  Sterimol/B2: 4.83724  Sterimol/B3: 5.52885
  Sterimol/B4: 8.75353  Sterimol/L: 18.5562 
 
 Surface and Volume Properties
  Accessible surface: 670.14  Positive charged surface: 487.252  Negative charged surface: 177.424  Volume: 386.25
  Hydrophobic surface: 529.628  Hydrophilic surface: 140.512
 
 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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MMs01006253
CHEMDIV-ZINC06737977