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IBS-ZINC04702847

 MMsINC code: MMs01889066
Type: Neutral
Formula: C21H30N6O
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NCN(CN=2)C2CCCCC2C)cc1
InChI:   InChI=1/C21H30N6O/c1-4-28-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -4.69586  SlogP: 3.50372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509755  Sterimol/B1: 2.57387  Sterimol/B2: 4.03891  Sterimol/B3: 4.64522
  Sterimol/B4: 9.27796  Sterimol/L: 17.926 
 
 Surface and Volume Properties
  Accessible surface: 679.666  Positive charged surface: 509.936  Negative charged surface: 164.322  Volume: 384.25
  Hydrophobic surface: 520.772  Hydrophilic surface: 158.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.