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IBS-ZINC02313635

 MMsINC code: MMs01830051
Type: Neutral
Formula: C18H21N5O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)\C=C(\NNC(=O)c1nccnc1)/C
InChI:   InChI=1/C18H21N5O3/c1-13(22-23-18(25)16-12-19-9-10-20-16)11-17(24)21-8-7-14-3-5-15(26-2)6-4-14/h3-6,9-12,22H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b13-11-

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Potential Energy
Epot(MMFF94)=110.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -1.49599  SlogP: 0.98227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257901  Sterimol/B1: 2.35032  Sterimol/B2: 2.95152  Sterimol/B3: 4.44641
  Sterimol/B4: 8.19938  Sterimol/L: 21.3994 
 
 Surface and Volume Properties
  Accessible surface: 665.03  Positive charged surface: 475.043  Negative charged surface: 189.987  Volume: 336.75
  Hydrophobic surface: 528.865  Hydrophilic surface: 136.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01830052
IBS-ZINC02313635