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NCID-ZINC05159259

 MMsINC code: MMs02444941
Type: Ionized
Formula: C22H27N2O3+
SMILES:   OC1C23C(N(c4c2cccc4)C)C2[NH+]4C(C3)C1(C(C2)\C(\C4)=C/C)C(OC)
=O
InChI:   InChI=1/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/p+1/b12-4-/t14-,16-,17-,18+,19-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -2.54705  SlogP: 0.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169276  Sterimol/B1: 2.24772  Sterimol/B2: 3.9639  Sterimol/B3: 5.61019
  Sterimol/B4: 6.82549  Sterimol/L: 14.7528 
 
 Surface and Volume Properties
  Accessible surface: 571.869  Positive charged surface: 446.671  Negative charged surface: 125.198  Volume: 358.25
  Hydrophobic surface: 501.156  Hydrophilic surface: 70.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02444940
NCID-ZINC05159259