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PUBCHEM-ZINC05985966

 MMsINC code: MMs03478090
Type: Tautomer
Formula: C23H25N3O4
SMILES:   O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
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/h4-11,15,19-20H,1,12-14H2,2-3H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -2.9473  SlogP: 2.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150374  Sterimol/B1: 3.08993  Sterimol/B2: 4.53204  Sterimol/B3: 6.69304
  Sterimol/B4: 8.30036  Sterimol/L: 15.1111 
 
 Surface and Volume Properties
  Accessible surface: 667.887  Positive charged surface: 463.002  Negative charged surface: 204.885  Volume: 395.625
  Hydrophobic surface: 487.835  Hydrophilic surface: 180.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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