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PUBCHEM-ZINC05387366

 MMsINC code: MMs03255300
Type: Neutral
Formula: C21H18N4O5
SMILES:   O(C(=O)c1ccccc1)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)c1ccccc1
InChI:   InChI=1/C21H18N4O5/c1-24-17-16(18(27)23-20(24)29)25(12-15(26)13-8-4-2-5-9-13)21(22-17)30-19(28)14-10-6-3-7-11-14/h2-11,15,26H,12H2,1H3,(H,23,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.398 g/mol  logS: -5.07548  SlogP: 2.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251809  Sterimol/B1: 2.37383  Sterimol/B2: 2.78476  Sterimol/B3: 3.06006
  Sterimol/B4: 13.3447  Sterimol/L: 14.6978 
 
 Surface and Volume Properties
  Accessible surface: 638.653  Positive charged surface: 378.011  Negative charged surface: 260.641  Volume: 361.875
  Hydrophobic surface: 454.363  Hydrophilic surface: 184.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.