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IFLAB-ZINC02458272

 MMsINC code: MMs01991197
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(c1ccc(cc1)C([NH+]1CCN(CC1)c1cc(C)c(cc1)C=O)C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20-18-24(11-8-23(20)19-29)28-16-14-27(15-17-28)21(2)22-9-12-26(13-10-22)30-25-6-4-3-5-7-25/h3-13,18-19,21H,14-17H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -5.69248  SlogP: 4.16142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402305  Sterimol/B1: 2.11412  Sterimol/B2: 2.63674  Sterimol/B3: 4.69833
  Sterimol/B4: 8.73134  Sterimol/L: 21.9449 
 
 Surface and Volume Properties
  Accessible surface: 721.336  Positive charged surface: 480.163  Negative charged surface: 241.173  Volume: 420.25
  Hydrophobic surface: 622.058  Hydrophilic surface: 99.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01991196
IFLAB-ZINC02458272