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CHEMDIV-ZINC05182505

 MMsINC code: MMs00994107
Type: Ionized
Formula: C23H27N2O3+
SMILES:   o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(C[NH+]1CCCCC1)c(O)cc2
InChI:   InChI=1/C23H26N2O3/c1-15-8-4-5-9-18(15)24-23(27)21-16(2)28-20-11-10-19(26)17(22(20)21)14-25-12-6-3-7-13-25/h4-5,8-11,26H,3,6-7,12-14H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.51332  SlogP: 3.84274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960088  Sterimol/B1: 2.58438  Sterimol/B2: 5.31124  Sterimol/B3: 6.14351
  Sterimol/B4: 6.45816  Sterimol/L: 15.0039 
 
 Surface and Volume Properties
  Accessible surface: 645.572  Positive charged surface: 439.006  Negative charged surface: 203.215  Volume: 383
  Hydrophobic surface: 578.317  Hydrophilic surface: 67.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00994106
CHEMDIV-ZINC05182505