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CHEMBRIDGE-ZINC01062805

 MMsINC code: MMs00656359
Type: Ionized
Formula: C24H27N6O2+
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1
InChI:   InChI=1/C24H26N6O2/c1-16-18-7-3-4-8-19(18)24(32)30(27-16)15-23(31)25-17-9-10-21-20(13-17)26-22(28(21)2)14-29-11-5-6-12-29/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,25,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.52 g/mol  logS: -4.63422  SlogP: 2.1961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053797  Sterimol/B1: 2.27758  Sterimol/B2: 3.75248  Sterimol/B3: 6.3893
  Sterimol/B4: 6.83599  Sterimol/L: 20.417 
 
 Surface and Volume Properties
  Accessible surface: 728.692  Positive charged surface: 509.023  Negative charged surface: 219.669  Volume: 417
  Hydrophobic surface: 598.598  Hydrophilic surface: 130.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00656358
CHEMBRIDGE-ZINC01062805