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AURORAFEINCHEMIE-ZINC04041531

 MMsINC code: MMs00464047
Type: Ionized
Formula: C23H32NO3+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]Cc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C23H31NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h6-9,18-21,24H,1,4-5,10-14H2,2-3H3/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)=62.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.94897  SlogP: 3.3392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629222  Sterimol/B1: 2.40004  Sterimol/B2: 3.26601  Sterimol/B3: 5.78479
  Sterimol/B4: 5.79051  Sterimol/L: 20.6285 
 
 Surface and Volume Properties
  Accessible surface: 653.988  Positive charged surface: 487.203  Negative charged surface: 166.784  Volume: 384
  Hydrophobic surface: 533.397  Hydrophilic surface: 120.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00464046
AURORAFEINCHEMIE-ZINC04041531