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NIH-ZINC00277025

 MMsINC code: MMs02520981
Type: Neutral
Formula: C18H28N2O
SMILES:   O(C)c1cc(N2CCN(CC2)C2CC(CCC2)C)ccc1
InChI:   InChI=1/C18H28N2O/c1-15-5-3-6-16(13-15)19-9-11-20(12-10-19)17-7-4-8-18(14-17)21-2/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.39576  SlogP: 3.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552737  Sterimol/B1: 2.57753  Sterimol/B2: 3.49394  Sterimol/B3: 4.66697
  Sterimol/B4: 5.04991  Sterimol/L: 17.2381 
 
 Surface and Volume Properties
  Accessible surface: 553.824  Positive charged surface: 435.964  Negative charged surface: 117.86  Volume: 306.75
  Hydrophobic surface: 511.166  Hydrophilic surface: 42.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02520982
NIH-ZINC00277025