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NCID-ZINC01656332

 MMsINC code: MMs02294838
Type: Neutral
Formula: C19H30N2O
SMILES:   O=C(NCCN(CC)CC)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C19H30N2O/c1-3-21(4-2)16-15-20-18(22)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -3.99195  SlogP: 3.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17054  Sterimol/B1: 2.30323  Sterimol/B2: 4.58128  Sterimol/B3: 6.05668
  Sterimol/B4: 7.37791  Sterimol/L: 13.61 
 
 Surface and Volume Properties
  Accessible surface: 599.653  Positive charged surface: 429.485  Negative charged surface: 170.169  Volume: 330.75
  Hydrophobic surface: 536.746  Hydrophilic surface: 62.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02294839
NCID-ZINC01656332