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IBS-ZINC02109419

 MMsINC code: MMs01787180
Type: Ionized
Formula: C25H24N3O2+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-30-18-13-11-16(12-14-18)23-24-20(19-9-5-6-10-21(19)27-24)15-22(28-23)25(29)26-17-7-3-2-4-8-17/h2-14,22-23,27-28H,15H2,1H3,(H,26,29)/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -5.54239  SlogP: 3.48817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983167  Sterimol/B1: 3.29696  Sterimol/B2: 3.98373  Sterimol/B3: 4.21953
  Sterimol/B4: 8.94457  Sterimol/L: 19.3387 
 
 Surface and Volume Properties
  Accessible surface: 700.977  Positive charged surface: 447.268  Negative charged surface: 248.398  Volume: 396.875
  Hydrophobic surface: 620.356  Hydrophilic surface: 80.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01787179
IBS-ZINC02109419