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MAYBRIDGE-ZINC01033939

 MMsINC code: MMs02150519
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.065 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: 0.182896  Sterimol/B1: 2.29161  Sterimol/B2: 6.13568  Sterimol/B3: 6.25696
  Sterimol/B4: 7.63998  Sterimol/L: 16.0524 
 
 Surface and Volume Properties
  Accessible surface: 657.128  Positive charged surface: 438.532  Negative charged surface: 218.597  Volume: 361.75
  Hydrophobic surface: 512.88  Hydrophilic surface: 144.248
 
 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.