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IBS-ZINC02447089

 MMsINC code: MMs01867262
Type: Neutral
Formula: C22H26N6O
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NCN(CN=2)Cc2ccc(cc2)C)cc1
InChI:   InChI=1/C22H26N6O/c1-4-29-18-9-10-20-19(11-18)16(3)25-22(26-20)27-21-23-13-28(14-24-21)12-17-7-5-15(2)6-8-17/h5-11H,4,12-14H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -5.26477  SlogP: 3.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484628  Sterimol/B1: 2.65772  Sterimol/B2: 3.13073  Sterimol/B3: 4.16092
  Sterimol/B4: 9.50744  Sterimol/L: 17.0411 
 
 Surface and Volume Properties
  Accessible surface: 703.453  Positive charged surface: 494.11  Negative charged surface: 203.808  Volume: 389.25
  Hydrophobic surface: 551.83  Hydrophilic surface: 151.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.