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CHEMDIV-ZINC06818037

 MMsINC code: MMs01041566
Type: Ionized
Formula: C24H36N5O2+
SMILES:   O=C(Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1)CCC(=O)NC(CC)C
InChI:   InChI=1/C24H35N5O2/c1-5-18(4)25-23(30)9-10-24(31)26-19-7-8-21-20(16-19)17(3)15-22(27-21)29-13-11-28(6-2)12-14-29/h7-8,15-16,18H,5-6,9-14H2,1-4H3,(H,25,30)(H,26,31)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -4.03025  SlogP: 1.90142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287965  Sterimol/B1: 2.53697  Sterimol/B2: 4.19683  Sterimol/B3: 5.47434
  Sterimol/B4: 5.62679  Sterimol/L: 24.8 
 
 Surface and Volume Properties
  Accessible surface: 798.554  Positive charged surface: 597.245  Negative charged surface: 195.638  Volume: 444.75
  Hydrophobic surface: 596.4  Hydrophilic surface: 202.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01041565
CHEMDIV-ZINC06818037