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ENAMINE-ZINC06586286

 MMsINC code: MMs01678370
Type: Ionized
Formula: C22H29N2O+
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C[NH2+]C1CCCCC1C
InChI:   InChI=1/C22H28N2O/c1-17-10-8-9-15-20(17)23-16-21(25)24-22(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,20,22-23H,8-10,15-16H2,1H3,(H,24,25)/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.487 g/mol  logS: -4.71437  SlogP: 3.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08589  Sterimol/B1: 2.54377  Sterimol/B2: 4.40509  Sterimol/B3: 5.381
  Sterimol/B4: 7.50417  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 655.623  Positive charged surface: 441.331  Negative charged surface: 214.292  Volume: 366.875
  Hydrophobic surface: 584.929  Hydrophilic surface: 70.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01678369
ENAMINE-ZINC06586286