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CHEMBRIDGE-ZINC04662871

 MMsINC code: MMs00775227
Type: Ionized
Formula: C22H31N4O3+
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)c1cc([N+](=O)[O-])c(N2CC[NH+](CC2)
C)cc1
InChI:   InChI=1/C22H30N4O3/c1-24-4-6-25(7-5-24)19-3-2-18(11-20(19)26(28)29)21(27)23-22-12-15-8-16(13-22)10-17(9-15)14-22/h2-3,11,15-17H,4-10,12-14H2,1H3,(H,23,27)/p+1/t15-,16+,17-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -5.09747  SlogP: 1.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467669  Sterimol/B1: 3.67457  Sterimol/B2: 3.98069  Sterimol/B3: 4.14618
  Sterimol/B4: 4.89501  Sterimol/L: 19.3746 
 
 Surface and Volume Properties
  Accessible surface: 648.13  Positive charged surface: 501.951  Negative charged surface: 146.179  Volume: 389
  Hydrophobic surface: 503.552  Hydrophilic surface: 144.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00775226
CHEMBRIDGE-ZINC04662871