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IBS-ZINC02250574

 MMsINC code: MMs01815246
Type: Neutral
Formula: C18H19N5O5
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)NC3=O)C1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H19N5O5/c1-3-28-16(26)10-4-6-11(7-5-10)22-8-12(24)9-23-13-14(19-17(22)23)21(2)18(27)20-15(13)25/h4-7,12,24H,3,8-9H2,1-2H3,(H,20,25,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -3.80257  SlogP: 1.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207245  Sterimol/B1: 2.61505  Sterimol/B2: 3.36924  Sterimol/B3: 4.34274
  Sterimol/B4: 8.19222  Sterimol/L: 17.2985 
 
 Surface and Volume Properties
  Accessible surface: 624.124  Positive charged surface: 425.624  Negative charged surface: 198.501  Volume: 337.25
  Hydrophobic surface: 366.147  Hydrophilic surface: 257.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.