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ENAMINE-ZINC07159000

 MMsINC code: MMs01723703
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)C[NH2+]C1CCCC(C)C1C
InChI:   InChI=1/C24H33NO2/c1-18-10-9-15-23(19(18)2)25-16-22(26)17-27-24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,18-19,22-26H,9-10,15-17H2,1-2H3/p+1/t18-,19+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.99712  SlogP: 3.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579664  Sterimol/B1: 3.41766  Sterimol/B2: 4.42078  Sterimol/B3: 4.42797
  Sterimol/B4: 7.08477  Sterimol/L: 19.2859 
 
 Surface and Volume Properties
  Accessible surface: 699.922  Positive charged surface: 487.919  Negative charged surface: 212.003  Volume: 403
  Hydrophobic surface: 631.463  Hydrophilic surface: 68.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01723702
ENAMINE-ZINC07159000