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PUBCHEM-ZINC05739861

 MMsINC code: MMs03367822
Type: Neutral
Formula: C19H22N2O2
SMILES:   O1CCN(CC1)CCNC(=O)\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H22N2O2/c22-19(20-10-11-21-12-14-23-15-13-21)9-8-17-6-3-5-16-4-1-2-7-18(16)17/h1-9H,10-15H2,(H,20,22)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -4.10408  SlogP: 2.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014639  Sterimol/B1: 2.88677  Sterimol/B2: 3.25172  Sterimol/B3: 3.40478
  Sterimol/B4: 6.67935  Sterimol/L: 19.4316 
 
 Surface and Volume Properties
  Accessible surface: 599.683  Positive charged surface: 394.989  Negative charged surface: 193.623  Volume: 316.25
  Hydrophobic surface: 533.404  Hydrophilic surface: 66.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03367823
PUBCHEM-ZINC05739861