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CHEMDIV-ZINC06744457

 MMsINC code: MMs01008695
Type: Ionized
Formula: C28H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(c1ccc(cc1)CC)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-3-23-11-15-26(16-12-23)28(30,25-13-9-22(2)10-14-25)27(24-7-5-4-6-8-24)21-29-17-19-31-20-18-29/h4-16,27,30H,3,17-21H2,1-2H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -6.25577  SlogP: 3.80369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162805  Sterimol/B1: 4.11274  Sterimol/B2: 4.34146  Sterimol/B3: 5.51059
  Sterimol/B4: 9.97081  Sterimol/L: 17.0569 
 
 Surface and Volume Properties
  Accessible surface: 722.142  Positive charged surface: 518.039  Negative charged surface: 204.103  Volume: 447.875
  Hydrophobic surface: 659.751  Hydrophilic surface: 62.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01008694
CHEMDIV-ZINC06744457