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CHEMDIV-ZINC06737958

 MMsINC code: MMs01006231
Type: Ionized
Formula: C23H27N4O3+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CC[NH+](CC1)CCC
InChI:   InChI=1/C23H26N4O3/c1-2-8-26-9-11-27(12-10-26)18-14-17(24-7-13-28)19-20-21(18)25-30-23(20)16-6-4-3-5-15(16)22(19)29/h3-6,14,24,28H,2,7-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.77305  SlogP: 1.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396433  Sterimol/B1: 2.21829  Sterimol/B2: 4.79083  Sterimol/B3: 5.85211
  Sterimol/B4: 8.47726  Sterimol/L: 18.5112 
 
 Surface and Volume Properties
  Accessible surface: 681.691  Positive charged surface: 496.075  Negative charged surface: 180.559  Volume: 394
  Hydrophobic surface: 522.39  Hydrophilic surface: 159.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01006230
CHEMDIV-ZINC06737958