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CHEMDIV-ZINC04715561

 MMsINC code: MMs00943786
Type: Ionized
Formula: C21H26NO+
SMILES:   O=C1C(C)C([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO/c1-13-5-9-17(10-6-13)19-15(3)21(23)16(4)20(22-19)18-11-7-14(2)8-12-18/h5-12,15-16,19-20,22H,1-4H3/p+1/t15-,16-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.445 g/mol  logS: -4.4643  SlogP: 3.69514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110702  Sterimol/B1: 2.21017  Sterimol/B2: 3.50215  Sterimol/B3: 4.2014
  Sterimol/B4: 8.49987  Sterimol/L: 16.7523 
 
 Surface and Volume Properties
  Accessible surface: 588.637  Positive charged surface: 372.649  Negative charged surface: 215.988  Volume: 337.625
  Hydrophobic surface: 514.162  Hydrophilic surface: 74.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00943785
CHEMDIV-ZINC04715561