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NCID-ZINC04682971

 MMsINC code: MMs02392604
Type: Neutral
Formula: C21H21N2O3-
SMILES:   O1C=C(C2C[C-]3N(CC2C1C)C=Cc1c3[nH]c2c1cccc2)C(OC)=O
InChI:   InChI=1/C21H21N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16,22H,9-10H2,1-2H3/q-1/t12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.41 g/mol  logS: -3.12647  SlogP: 3.44599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121293  Sterimol/B1: 2.77397  Sterimol/B2: 4.73582  Sterimol/B3: 4.84164
  Sterimol/B4: 5.93585  Sterimol/L: 15.9529 
 
 Surface and Volume Properties
  Accessible surface: 565.255  Positive charged surface: 356.13  Negative charged surface: 203.373  Volume: 334.125
  Hydrophobic surface: 481.351  Hydrophilic surface: 83.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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.