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IBS-ZINC00426516

MMsINC code: MMs01735958

Type: Neutral
Formula: C18H21N5O2
SMILES:   O1C(CN(CC1C)c1ncnc2n(ncc12)-c1ccc(OC)cc1)C
InChI:   InChI=1/C18H21N5O2/c1-12-9-22(10-13(2)25-12)17-16-8-21-23(18(16)20-11-19-17)14-4-6-15(24-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -4.28778  SlogP: 2.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03566  Sterimol/B1: 1.969  Sterimol/B2: 3.54816  Sterimol/B3: 4.81593
  Sterimol/B4: 5.89841  Sterimol/L: 18.2406 
 
 Surface and Volume Properties
  Accessible surface: 590.754  Positive charged surface: 439.341  Negative charged surface: 147.509  Volume: 324.125
  Hydrophobic surface: 458.339  Hydrophilic surface: 132.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.