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CHEMDIV-ZINC05142501

 MMsINC code: MMs00991608
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C23H31N3O2/c1-18-14-19(2)16-25(15-18)12-7-11-24-22(27)17-26-13-6-10-21(26)23(28)20-8-4-3-5-9-20/h3-6,8-10,13,18-19H,7,11-12,14-17H2,1-2H3,(H,24,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -3.37776  SlogP: 3.4697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507727  Sterimol/B1: 2.06163  Sterimol/B2: 5.38196  Sterimol/B3: 5.58735
  Sterimol/B4: 5.65359  Sterimol/L: 19.8764 
 
 Surface and Volume Properties
  Accessible surface: 709.42  Positive charged surface: 490.866  Negative charged surface: 218.554  Volume: 395.75
  Hydrophobic surface: 590.032  Hydrophilic surface: 119.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00991609
CHEMDIV-ZINC05142501