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CHEMBRIDGE-ZINC04845150

 MMsINC code: MMs00801472
Type: Neutral
Formula: C18H29NO2
SMILES:   O1C(CN(CC1C)CCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)17-7-6-14(3)10-18(17)20-9-8-19-11-15(4)21-16(5)12-19/h6-7,10,13,15-16H,8-9,11-12H2,1-5H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.94388  SlogP: 3.60642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148137  Sterimol/B1: 2.24961  Sterimol/B2: 4.12306  Sterimol/B3: 4.36243
  Sterimol/B4: 8.38416  Sterimol/L: 14.7333 
 
 Surface and Volume Properties
  Accessible surface: 571.933  Positive charged surface: 424.472  Negative charged surface: 147.461  Volume: 317.75
  Hydrophobic surface: 486.501  Hydrophilic surface: 85.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00801473
CHEMBRIDGE-ZINC04845150