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COMGENEX-ZINC04762334

 MMsINC code: MMs01158637
Type: Ionized
Formula: C23H30N3O2+
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CCCCCC)C)cc1
InChI:   InChI=1/C23H29N3O2/c1-4-5-6-9-16-24-17(2)22-25-21-11-8-7-10-20(21)23(27)26(22)18-12-14-19(28-3)15-13-18/h7-8,10-15,17,24H,4-6,9,16H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.1041  SlogP: 3.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100551  Sterimol/B1: 2.85235  Sterimol/B2: 5.40577  Sterimol/B3: 5.71471
  Sterimol/B4: 9.38255  Sterimol/L: 17.7879 
 
 Surface and Volume Properties
  Accessible surface: 715.291  Positive charged surface: 511.678  Negative charged surface: 203.613  Volume: 400.25
  Hydrophobic surface: 617.761  Hydrophilic surface: 97.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01158636
COMGENEX-ZINC04762334