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CHEMSTAR-ZINC02106551

 MMsINC code: MMs01080266
Type: Ionized
Formula: C25H31N4O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH+](CC(=O)Nc1c2CCN(c2nc2c1cccc2)C)C
InChI:   InChI=1/C25H30N4O3/c1-28(13-11-17-9-10-21(31-3)22(15-17)32-4)16-23(30)27-24-18-7-5-6-8-20(18)26-25-19(24)12-14-29(25)2/h5-10,15H,11-14,16H2,1-4H3,(H,26,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -4.40168  SlogP: 1.94014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569037  Sterimol/B1: 2.45755  Sterimol/B2: 3.68432  Sterimol/B3: 4.71795
  Sterimol/B4: 9.21685  Sterimol/L: 20.056 
 
 Surface and Volume Properties
  Accessible surface: 783.482  Positive charged surface: 623.495  Negative charged surface: 154.693  Volume: 438.75
  Hydrophobic surface: 688.72  Hydrophilic surface: 94.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01080265
CHEMSTAR-ZINC02106551