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NCID-ZINC01671203

 MMsINC code: MMs02307183
Type: Neutral
Formula: C18H29NO
SMILES:   OC1(CCCCC1)C(CN(CC)CC)c1ccccc1
InChI:   InChI=1/C18H29NO/c1-3-19(4-2)15-17(16-11-7-5-8-12-16)18(20)13-9-6-10-14-18/h5,7-8,11-12,17,20H,3-4,6,9-10,13-15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.11538  SlogP: 3.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26608  Sterimol/B1: 2.22505  Sterimol/B2: 3.83079  Sterimol/B3: 6.42915
  Sterimol/B4: 6.90881  Sterimol/L: 12.7607 
 
 Surface and Volume Properties
  Accessible surface: 526.832  Positive charged surface: 391.12  Negative charged surface: 135.711  Volume: 307.375
  Hydrophobic surface: 468.043  Hydrophilic surface: 58.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02307184
NCID-ZINC01671203