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PUBCHEM-ZINC02019742

 MMsINC code: MMs02855366
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)=103.065 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: 0.291971  Sterimol/B1: 2.10125  Sterimol/B2: 3.42719  Sterimol/B3: 6.36705
  Sterimol/B4: 6.77732  Sterimol/L: 12.6157 
 
 Surface and Volume Properties
  Accessible surface: 514.388  Positive charged surface: 402.064  Negative charged surface: 112.323  Volume: 306.25
  Hydrophobic surface: 497.744  Hydrophilic surface: 16.644
 
 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


MMs02855367
PUBCHEM-ZINC02019742