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PUBCHEM-ZINC06621222

 MMsINC code: MMs03824387
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1ccccc
1
InChI:   InChI=1/C23H26N2O4/c1-4-29-18-12-8-11-17(15-18)21(26)19-20(16-9-6-5-7-10-16)25(14-13-24(2)3)23(28)22(19)27/h5-12,15,20,26H,4,13-14H2,1-3H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.11369  SlogP: 1.747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172795  Sterimol/B1: 4.02836  Sterimol/B2: 4.56763  Sterimol/B3: 5.03999
  Sterimol/B4: 6.73146  Sterimol/L: 17.5361 
 
 Surface and Volume Properties
  Accessible surface: 666.479  Positive charged surface: 472.863  Negative charged surface: 193.616  Volume: 395.875
  Hydrophobic surface: 474.908  Hydrophilic surface: 191.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03824381
PUBCHEM-ZINC06621222