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PUBCHEM-ZINC05132656

 MMsINC code: MMs03207621
Type: Neutral
Formula: C21H26N2O3
SMILES:   Oc1cc2C34C(N(c2cc1)C)C1N(C/C(/C(C1)C3C(OC)=O)=C\C)CC4
InChI:   InChI=1/C21H26N2O3/c1-4-12-11-23-8-7-21-15-9-13(24)5-6-16(15)22(2)19(21)17(23)10-14(12)18(21)20(25)26-3/h4-6,9,14,17-19,24H,7-8,10-11H2,1-3H3/b12-4+/t14-,17-,18+,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.38863  SlogP: 2.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30934  Sterimol/B1: 3.80043  Sterimol/B2: 4.28328  Sterimol/B3: 5.02093
  Sterimol/B4: 6.19953  Sterimol/L: 13.4155 
 
 Surface and Volume Properties
  Accessible surface: 527.847  Positive charged surface: 414.328  Negative charged surface: 113.519  Volume: 337
  Hydrophobic surface: 430.874  Hydrophilic surface: 96.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03207622
PUBCHEM-ZINC05132656