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NCID-ZINC01721024

 MMsINC code: MMs02345911
Type: Neutral
Formula: C14H21NO
SMILES:   OC1c2c(CCCC1NC(C)C)cccc2
InChI:   InChI=1/C14H21NO/c1-10(2)15-13-9-5-7-11-6-3-4-8-12(11)14(13)16/h3-4,6,8,10,13-16H,5,7,9H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.47812  SlogP: 2.51837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139046  Sterimol/B1: 3.29338  Sterimol/B2: 3.80757  Sterimol/B3: 4.59734
  Sterimol/B4: 4.75877  Sterimol/L: 12.9752 
 
 Surface and Volume Properties
  Accessible surface: 447.032  Positive charged surface: 306.966  Negative charged surface: 140.066  Volume: 239.5
  Hydrophobic surface: 360.01  Hydrophilic surface: 87.022
 
 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


MMs02345912
NCID-ZINC01721024