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NCID-ZINC01843168

 MMsINC code: MMs02371060
Type: Neutral
Formula: C19H29NO
SMILES:   OC(CC1NCCCC1)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H29NO/c21-19(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h1,3-4,9-10,17-18,20-21H,2,5-8,11-15H2/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.447 g/mol  logS: -4.05313  SlogP: 4.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143851  Sterimol/B1: 2.53307  Sterimol/B2: 3.63156  Sterimol/B3: 4.09678
  Sterimol/B4: 8.62056  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 530.033  Positive charged surface: 397.307  Negative charged surface: 132.726  Volume: 312
  Hydrophobic surface: 504.477  Hydrophilic surface: 25.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02371061
NCID-ZINC01843168