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PUBCHEM-ZINC05132656

 MMsINC code: MMs03207622
Type: Ionized
Formula: C21H27N2O3+
SMILES:   Oc1cc2C34C(N(c2cc1)C)C1[NH+](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/p+1/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)=98.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -2.36424  SlogP: 0.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292152  Sterimol/B1: 3.08108  Sterimol/B2: 4.13359  Sterimol/B3: 4.53937
  Sterimol/B4: 7.18714  Sterimol/L: 13.7893 
 
 Surface and Volume Properties
  Accessible surface: 551.82  Positive charged surface: 438.91  Negative charged surface: 112.91  Volume: 350.5
  Hydrophobic surface: 448.423  Hydrophilic surface: 103.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03207621
PUBCHEM-ZINC05132656