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IBS-ZINC02418805

 MMsINC code: MMs01857712
Type: Neutral
Formula: C23H31N5O2
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3
InChI:   InChI=1/C23H31N5O2/c1-15(2)30-14-8-13-25-23(29)19-20-22(27-18-12-7-6-11-17(18)26-20)28(21(19)24)16-9-4-3-5-10-16/h6-7,11-12,15-16H,3-5,8-10,13-14,24H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.19465  SlogP: 4.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488079  Sterimol/B1: 3.87993  Sterimol/B2: 4.31329  Sterimol/B3: 4.45769
  Sterimol/B4: 10.1855  Sterimol/L: 18.9582 
 
 Surface and Volume Properties
  Accessible surface: 756.123  Positive charged surface: 535.089  Negative charged surface: 221.034  Volume: 412.125
  Hydrophobic surface: 587.919  Hydrophilic surface: 168.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.