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PUBCHEM-ZINC06379959

 MMsINC code: MMs03693369
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1ccc
nc1
InChI:   InChI=1/C24H29N3O4/c1-4-14-31-19-10-5-8-17(15-19)22(28)20-21(18-9-6-11-25-16-18)27(24(30)23(20)29)13-7-12-26(2)3/h5-6,8-11,15-16,21,28H,4,7,12-14H2,1-3H3/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)=70.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.25909  SlogP: 1.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106807  Sterimol/B1: 3.19625  Sterimol/B2: 5.09274  Sterimol/B3: 5.32225
  Sterimol/B4: 8.01703  Sterimol/L: 19.694 
 
 Surface and Volume Properties
  Accessible surface: 732.596  Positive charged surface: 547.74  Negative charged surface: 184.856  Volume: 423.75
  Hydrophobic surface: 519.433  Hydrophilic surface: 213.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03693363
PUBCHEM-ZINC06379959