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ASINEX-ZINC03901498

 MMsINC code: MMs00293240
Type: Neutral
Formula: C18H29NO
SMILES:   OC1(CC(N(CC1C)CCC(C)C)C)c1ccccc1
InChI:   InChI=1/C18H29NO/c1-14(2)10-11-19-13-15(3)18(20,12-16(19)4)17-8-6-5-7-9-17/h5-9,14-16,20H,10-13H2,1-4H3/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.69457  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982137  Sterimol/B1: 2.34283  Sterimol/B2: 2.89877  Sterimol/B3: 4.40723
  Sterimol/B4: 7.35355  Sterimol/L: 16.4246 
 
 Surface and Volume Properties
  Accessible surface: 542.422  Positive charged surface: 382.318  Negative charged surface: 160.105  Volume: 308.625
  Hydrophobic surface: 444.297  Hydrophilic surface: 98.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00293241
ASINEX-ZINC03901498