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PUBCHEM-ZINC05800753

 MMsINC code: MMs03392201
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,20-21H,4-5,14H2,1-3H3,(H,27,28)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.2418  SlogP: 2.97282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14086  Sterimol/B1: 2.98651  Sterimol/B2: 4.78721  Sterimol/B3: 6.33611
  Sterimol/B4: 6.61762  Sterimol/L: 16.4821 
 
 Surface and Volume Properties
  Accessible surface: 658.654  Positive charged surface: 454.685  Negative charged surface: 203.969  Volume: 401.75
  Hydrophobic surface: 469.236  Hydrophilic surface: 189.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03392202
PUBCHEM-ZINC05800753