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CHEMBRIDGE-ZINC04756268

 MMsINC code: MMs00785640
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1ccc(c
c1)C
InChI:   InChI=1/C24H28N2O4/c1-16-6-8-17(9-7-16)21-20(22(27)18-10-12-19(30-4)13-11-18)23(28)24(29)26(21)15-5-14-25(2)3/h6-13,21,27H,5,14-15H2,1-4H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.46217  SlogP: 2.05542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25772  Sterimol/B1: 2.21508  Sterimol/B2: 2.5397  Sterimol/B3: 8.50082
  Sterimol/B4: 10.0259  Sterimol/L: 15.7644 
 
 Surface and Volume Properties
  Accessible surface: 710.422  Positive charged surface: 527.465  Negative charged surface: 182.957  Volume: 413.875
  Hydrophobic surface: 524.482  Hydrophilic surface: 185.94
 
 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:


MMs00785633
CHEMBRIDGE-ZINC04756268