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CHEMDIV-ZINC05143116

 MMsINC code: MMs00991683
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCCN1CCCCC1
InChI:   InChI=1/C22H29N3O2/c1-18-9-3-4-10-19(18)22(27)20-11-7-16-25(20)17-21(26)23-12-8-15-24-13-5-2-6-14-24/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.44814  SlogP: 3.28612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616903  Sterimol/B1: 2.13861  Sterimol/B2: 3.96739  Sterimol/B3: 5.83975
  Sterimol/B4: 7.05791  Sterimol/L: 19.1932 
 
 Surface and Volume Properties
  Accessible surface: 685.986  Positive charged surface: 486.014  Negative charged surface: 199.972  Volume: 383
  Hydrophobic surface: 610.821  Hydrophilic surface: 75.165
 
 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


MMs00991684
CHEMDIV-ZINC05143116