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IBS-ZINC02421731

 MMsINC code: MMs01858701
Type: Neutral
Formula: C23H27N5O3
SMILES:   O1CCCC1Cn1c2N=C(N(CCCOCC)C(=O)c2c2nc3c(nc12)cccc3)C
InChI:   InChI=1/C23H27N5O3/c1-3-30-12-7-11-27-15(2)24-21-19(23(27)29)20-22(28(21)14-16-8-6-13-31-16)26-18-10-5-4-9-17(18)25-20/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -4.93225  SlogP: 3.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040453  Sterimol/B1: 2.2614  Sterimol/B2: 4.83059  Sterimol/B3: 6.64602
  Sterimol/B4: 7.17196  Sterimol/L: 19.3005 
 
 Surface and Volume Properties
  Accessible surface: 742.997  Positive charged surface: 542.994  Negative charged surface: 200.003  Volume: 404.875
  Hydrophobic surface: 628.901  Hydrophilic surface: 114.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.