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CHEMDIV-ZINC04733523

 MMsINC code: MMs00945832
Type: Ionized
Formula: C22H29N4O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCC[NH+](C)C)c1cccnc1
InChI:   InChI=1/C22H28N4O4/c1-25(2)10-9-24-21(27)19-15-11-17(29-4)18(30-5)12-16(15)22(28)26(3)20(19)14-7-6-8-23-13-14/h6-8,11-13,19-20H,9-10H2,1-5H3,(H,24,27)/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -2.14004  SlogP: 0.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248717  Sterimol/B1: 2.48774  Sterimol/B2: 2.70016  Sterimol/B3: 7.4775
  Sterimol/B4: 9.97435  Sterimol/L: 16.6967 
 
 Surface and Volume Properties
  Accessible surface: 700.885  Positive charged surface: 589.105  Negative charged surface: 111.78  Volume: 411.25
  Hydrophobic surface: 556.448  Hydrophilic surface: 144.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00945831
CHEMDIV-ZINC04733523