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NCID-ZINC05496610

 MMsINC code: MMs02467983
Type: Neutral
Formula: C22H37N3O4
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C22H37N3O4/c1-16-14-25(20-13-18(27)19(15-26)29-20)22(28)24-21(16)23-17-11-9-7-5-3-2-4-6-8-10-12-17/h14,17-20,26-27H,2-13,15H2,1H3,(H,23,24,28)/t18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.555 g/mol  logS: -4.95014  SlogP: 3.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120536  Sterimol/B1: 2.45884  Sterimol/B2: 4.19904  Sterimol/B3: 5.7268
  Sterimol/B4: 7.15641  Sterimol/L: 17.1287 
 
 Surface and Volume Properties
  Accessible surface: 661.829  Positive charged surface: 487.901  Negative charged surface: 173.928  Volume: 411.25
  Hydrophobic surface: 514.693  Hydrophilic surface: 147.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.