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NCID-ZINC05649047

 MMsINC code: MMs02483348
Type: Ionized
Formula: C23H34NO4+
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2[NH2+]C)(CCCC3(C)C)C1=O
InChI:   InChI=1/C23H33NO4/c1-12(2)13-11-14-15(18(27-7)17(13)26-6)23-10-8-9-22(3,4)20(23)19(16(14)24-5)28-21(23)25/h11-12,16,19-20,24H,8-10H2,1-7H3/p+1/t16-,19-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.528 g/mol  logS: -5.57225  SlogP: 3.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34475  Sterimol/B1: 4.97141  Sterimol/B2: 4.99764  Sterimol/B3: 5.04865
  Sterimol/B4: 6.72606  Sterimol/L: 13.4332 
 
 Surface and Volume Properties
  Accessible surface: 609.934  Positive charged surface: 492.966  Negative charged surface: 116.968  Volume: 396.375
  Hydrophobic surface: 456.339  Hydrophilic surface: 153.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02483347
NCID-ZINC05649047