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CHEMDIV-ZINC05241133

MMsINC code: MMs00995575

Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C)c1cc(ccc1OC)-c1c2n(nc1C)C(N1CCN(CC1)C)=CC(=N2)C
InChI:   InChI=1/C21H27N5O2/c1-14-12-19(25-10-8-24(3)9-11-25)26-21(22-14)20(15(2)23-26)16-6-7-17(27-4)18(13-16)28-5/h6-7,12-13H,8-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=181.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.05051  SlogP: 3.02752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725416  Sterimol/B1: 2.20551  Sterimol/B2: 3.33678  Sterimol/B3: 5.15643
  Sterimol/B4: 9.03546  Sterimol/L: 19.3345 
 
 Surface and Volume Properties
  Accessible surface: 675.481  Positive charged surface: 549.467  Negative charged surface: 126.015  Volume: 377.75
  Hydrophobic surface: 623.747  Hydrophilic surface: 51.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00995576
CHEMDIV-ZINC05241133