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PUBCHEM-ZINC02019741

 MMsINC code: MMs02855364
Type: Neutral
Formula: C18H29NO
SMILES:   O(CCN(C)C)C1(CCCCC1C)c1ccccc1C
InChI:   InChI=1/C18H29NO/c1-15-9-5-6-11-17(15)18(20-14-13-19(3)4)12-8-7-10-16(18)2/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.5458  SlogP: 4.29012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233849  Sterimol/B1: 3.66165  Sterimol/B2: 4.87743  Sterimol/B3: 5.22042
  Sterimol/B4: 6.62847  Sterimol/L: 12.0019 
 
 Surface and Volume Properties
  Accessible surface: 509.243  Positive charged surface: 395.416  Negative charged surface: 113.827  Volume: 303.375
  Hydrophobic surface: 492.288  Hydrophilic surface: 16.955
 
 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


MMs02855365
PUBCHEM-ZINC02019741