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ENAMINE-ZINC03395473

 MMsINC code: MMs01416640
Type: Neutral
Formula: C21H26N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2c(cc(cc2C)C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C21H26N2O5/c1-12-8-13(2)19(14(3)9-12)22-17(24)11-28-18(25)10-23-20(26)15-6-4-5-7-16(15)21(23)27/h8-9,15-16H,4-7,10-11H2,1-3H3,(H,22,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -4.48851  SlogP: 2.26876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296842  Sterimol/B1: 3.20852  Sterimol/B2: 4.13848  Sterimol/B3: 4.22947
  Sterimol/B4: 5.14984  Sterimol/L: 21.1419 
 
 Surface and Volume Properties
  Accessible surface: 673.452  Positive charged surface: 445.963  Negative charged surface: 227.489  Volume: 368.25
  Hydrophobic surface: 531.864  Hydrophilic surface: 141.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.