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AURORAFEINCHEMIE-ZINC04028459

 MMsINC code: MMs00462775
Type: Ionized
Formula: C23H32NO2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CCc2ccccc2)C1=O
InChI:   InChI=1/C23H31NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h3-5,8-9,18-21,24H,1,6-7,10-15H2,2H3/p+1/t18-,19-,20-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.96006  SlogP: 3.10667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572297  Sterimol/B1: 2.21994  Sterimol/B2: 2.82225  Sterimol/B3: 5.29563
  Sterimol/B4: 6.28385  Sterimol/L: 19.5883 
 
 Surface and Volume Properties
  Accessible surface: 645.646  Positive charged surface: 447.725  Negative charged surface: 197.921  Volume: 377.875
  Hydrophobic surface: 536.013  Hydrophilic surface: 109.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00462774
AURORAFEINCHEMIE-ZINC04028459