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CHEMDIV-ZINC04116128

MMsINC code: MMs00927604

Type: Ionized
Formula: C21H25N2O3-
SMILES:   O=C([O-])c1n(c2c(cccc2)c1CC(=O)NCCC=1CCCCC=1)CC
InChI:   InChI=1/C21H26N2O3/c1-2-23-18-11-7-6-10-16(18)17(20(23)21(25)26)14-19(24)22-13-12-15-8-4-3-5-9-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,22,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -4.45372  SlogP: 2.84027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575972  Sterimol/B1: 2.74236  Sterimol/B2: 3.28629  Sterimol/B3: 4.45487
  Sterimol/B4: 8.23291  Sterimol/L: 17.5167 
 
 Surface and Volume Properties
  Accessible surface: 628.662  Positive charged surface: 424.021  Negative charged surface: 200.206  Volume: 355
  Hydrophobic surface: 507.279  Hydrophilic surface: 121.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00927603
CHEMDIV-ZINC04116128