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OTAVA-ZINC03970577

 MMsINC code: MMs02582438
Type: Ionized
Formula: C24H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CC(CCC3)C)C2=O)cc1
InChI:   InChI=1/C24H28N2O2/c1-17-7-6-12-26(14-17)15-22-18(2)25-23-11-10-20(13-21(23)24(22)27)28-16-19-8-4-3-5-9-19/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3,(H,25,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -4.87111  SlogP: 3.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508124  Sterimol/B1: 2.37522  Sterimol/B2: 3.64955  Sterimol/B3: 4.48023
  Sterimol/B4: 10.0138  Sterimol/L: 18.5005 
 
 Surface and Volume Properties
  Accessible surface: 698.058  Positive charged surface: 485.049  Negative charged surface: 213.009  Volume: 391.125
  Hydrophobic surface: 627.156  Hydrophilic surface: 70.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02582437
OTAVA-ZINC03970577