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NCID-ZINC01579352

 MMsINC code: MMs02237173
Type: Neutral
Formula: C18H23N3O5
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)20-10-15(22)21-14(16(23)24)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -3.10924  SlogP: 1.80447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810165  Sterimol/B1: 3.4915  Sterimol/B2: 4.28686  Sterimol/B3: 4.71702
  Sterimol/B4: 8.11361  Sterimol/L: 15.7991 
 
 Surface and Volume Properties
  Accessible surface: 632.788  Positive charged surface: 399.429  Negative charged surface: 230.496  Volume: 339.5
  Hydrophobic surface: 366.025  Hydrophilic surface: 266.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02237174
NCID-ZINC01579352