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IBS-ZINC02418247

 MMsINC code: MMs01857539
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCCC1Cn1c2N=C(N(CCC(C)C)C(=O)c2c2nc3c(nc12)cccc3)C
InChI:   InChI=1/C23H27N5O2/c1-14(2)10-11-27-15(3)24-21-19(23(27)29)20-22(28(21)13-16-7-6-12-30-16)26-18-9-5-4-8-17(18)25-20/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -5.82005  SlogP: 4.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477773  Sterimol/B1: 3.32997  Sterimol/B2: 3.69207  Sterimol/B3: 4.79201
  Sterimol/B4: 9.9166  Sterimol/L: 16.9884 
 
 Surface and Volume Properties
  Accessible surface: 694.065  Positive charged surface: 484.644  Negative charged surface: 209.421  Volume: 396.875
  Hydrophobic surface: 573.336  Hydrophilic surface: 120.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.