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MAYBRIDGE-ZINC01033938

 MMsINC code: MMs02150518
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1NCCN(C(=O)c2ccccc2)C1CC(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C21H21N3O5/c1-29-21(28)15-8-5-9-16(12-15)23-18(25)13-17-19(26)22-10-11-24(17)20(27)14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,22,26)(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.00651  SlogP: 1.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102102  Sterimol/B1: 2.3513  Sterimol/B2: 6.10896  Sterimol/B3: 6.12068
  Sterimol/B4: 6.50943  Sterimol/L: 16.8074 
 
 Surface and Volume Properties
  Accessible surface: 650.354  Positive charged surface: 424.786  Negative charged surface: 225.568  Volume: 362
  Hydrophobic surface: 489.185  Hydrophilic surface: 161.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.