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NCID-ZINC04214344

 MMsINC code: MMs02383139
Type: Neutral
Formula: C21H22N2O3
SMILES:   O1C2CC(=O)N3C4C5(C6[N+]([O-])(CC(C(C24)C6)=CC1)CC5)c1c3cccc1
InChI:   InChI=1/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.16567  SlogP: 2.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201726  Sterimol/B1: 3.4646  Sterimol/B2: 4.42129  Sterimol/B3: 5.24127
  Sterimol/B4: 6.17997  Sterimol/L: 13.3052 
 
 Surface and Volume Properties
  Accessible surface: 498.629  Positive charged surface: 334.88  Negative charged surface: 163.749  Volume: 319.375
  Hydrophobic surface: 394.489  Hydrophilic surface: 104.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.