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NCID-ZINC05822892

 MMsINC code: MMs02502774
Type: Ionized
Formula: C29H34N7O4+
SMILES:   O=C1N(c2ccccc2)C(=O)N(c2nc(cc(c12)C(OCC)=O)C)CCCC[NH+]1CCN(C
C1)c1ncccn1
InChI:   InChI=1/C29H33N7O4/c1-3-40-27(38)23-20-21(2)32-25-24(23)26(37)36(22-10-5-4-6-11-22)29(39)35(25)15-8-7-14-33-16-18-34(19-17-33)28-30-12-9-13-31-28/h4-6,9-13,20H,3,7-8,14-19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.636 g/mol  logS: -5.27746  SlogP: 2.12882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463871  Sterimol/B1: 2.21995  Sterimol/B2: 3.17755  Sterimol/B3: 6.63123
  Sterimol/B4: 11.2012  Sterimol/L: 23.5998 
 
 Surface and Volume Properties
  Accessible surface: 908.18  Positive charged surface: 679.091  Negative charged surface: 229.089  Volume: 523.125
  Hydrophobic surface: 747.488  Hydrophilic surface: 160.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02502773
NCID-ZINC05822892