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CHEMDIV-ZINC03999701

 MMsINC code: MMs00922115
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH2+]C1CCCC1)C
InChI:   InChI=1/C20H27N3O2/c1-22-11-10-17-16-8-4-5-9-18(16)23(19(17)20(22)25)13-15(24)12-21-14-6-2-3-7-14/h4-5,8-9,14-15,21,24H,2-3,6-7,10-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -2.44165  SlogP: 1.40267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497442  Sterimol/B1: 1.969  Sterimol/B2: 3.20121  Sterimol/B3: 3.58131
  Sterimol/B4: 10.7528  Sterimol/L: 16.1589 
 
 Surface and Volume Properties
  Accessible surface: 619.816  Positive charged surface: 488.585  Negative charged surface: 125.988  Volume: 350.25
  Hydrophobic surface: 551.199  Hydrophilic surface: 68.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00922114
CHEMDIV-ZINC03999701