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PUBCHEM-ZINC03536951

 MMsINC code: MMs03016014
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C(=O)c1ccc(cc1NC(=O)CN1c2c(CC1C)cccc2)C(OC)=O)C
InChI:   InChI=1/C21H22N2O5/c1-13-10-14-6-4-5-7-18(14)23(13)12-19(24)22-17-11-15(20(25)27-2)8-9-16(17)21(26)28-3/h4-9,11,13H,10,12H2,1-3H3,(H,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.58326  SlogP: 2.64947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935714  Sterimol/B1: 2.53764  Sterimol/B2: 4.25409  Sterimol/B3: 6.61933
  Sterimol/B4: 9.29521  Sterimol/L: 17.8496 
 
 Surface and Volume Properties
  Accessible surface: 670.672  Positive charged surface: 473.986  Negative charged surface: 196.686  Volume: 363.75
  Hydrophobic surface: 549.178  Hydrophilic surface: 121.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.