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PUBCHEM-ZINC05985966

 MMsINC code: MMs03478095
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O(CC=C)c1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccn
cc1
InChI:   InChI=1/C23H25N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h4-11,15,20,27H,1,12-14H2,2-3H3/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)=88.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -3.02457  SlogP: 1.3081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159633  Sterimol/B1: 3.93249  Sterimol/B2: 4.19811  Sterimol/B3: 4.95276
  Sterimol/B4: 10.6044  Sterimol/L: 16.1539 
 
 Surface and Volume Properties
  Accessible surface: 717.155  Positive charged surface: 514.995  Negative charged surface: 202.16  Volume: 404
  Hydrophobic surface: 478.906  Hydrophilic surface: 238.249
 
 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:


MMs03478089
PUBCHEM-ZINC05985966