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IBS-ZINC02252346

 MMsINC code: MMs01815602
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1ccccc1CNC(=O)c1c2nc3c(nc2n(CCCOC)c1N)cccc3
InChI:   InChI=1/C23H25N5O3/c1-30-13-7-12-28-21(24)19(20-22(28)27-17-10-5-4-9-16(17)26-20)23(29)25-14-15-8-3-6-11-18(15)31-2/h3-6,8-11H,7,12-14,24H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.88737  SlogP: 3.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112642  Sterimol/B1: 2.23039  Sterimol/B2: 2.74458  Sterimol/B3: 6.35105
  Sterimol/B4: 13.0091  Sterimol/L: 15.9529 
 
 Surface and Volume Properties
  Accessible surface: 744.719  Positive charged surface: 527.13  Negative charged surface: 217.589  Volume: 403
  Hydrophobic surface: 609.114  Hydrophilic surface: 135.605
 
 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.