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PUBCHEM-ZINC06031751

 MMsINC code: MMs03504364
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O1CC2C3C(C[NH+]4C(C5(C2N(c2c5cccc2)C(=O)C)CC4)C3)C1C
InChI:   InChI=1/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/p+1/t12-,14+,15+,16+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -2.99257  SlogP: 1.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144968  Sterimol/B1: 3.79949  Sterimol/B2: 4.10681  Sterimol/B3: 5.27474
  Sterimol/B4: 5.84958  Sterimol/L: 14.5958 
 
 Surface and Volume Properties
  Accessible surface: 527.831  Positive charged surface: 389.144  Negative charged surface: 138.687  Volume: 335.125
  Hydrophobic surface: 453.331  Hydrophilic surface: 74.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03504363
PUBCHEM-ZINC06031751