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IBS-ZINC05347833

 MMsINC code: MMs01942727
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)NCC3N(CCC3)CC)c2C)cc1
InChI:   InChI=1/C18H25N3O2/c1-4-21-9-5-6-13(21)11-19-18(22)17-12(2)15-10-14(23-3)7-8-16(15)20-17/h7-8,10,13,20H,4-6,9,11H2,1-3H3,(H,19,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.96216  SlogP: 2.69902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369443  Sterimol/B1: 2.46788  Sterimol/B2: 3.68656  Sterimol/B3: 4.82973
  Sterimol/B4: 5.82994  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 609.129  Positive charged surface: 441.881  Negative charged surface: 161.793  Volume: 320.25
  Hydrophobic surface: 516.329  Hydrophilic surface: 92.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01942728
IBS-ZINC05347833