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CHEMDIV-ZINC06859980

 MMsINC code: MMs01048232
Type: Neutral
Formula: C20H24N4O3
SMILES:   o1nc(c2c1cccc2)CNC(=O)N(C(C)c1ccncc1)CCCOC
InChI:   InChI=1/C20H24N4O3/c1-15(16-8-10-21-11-9-16)24(12-5-13-26-2)20(25)22-14-18-17-6-3-4-7-19(17)27-23-18/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,22,25)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.09357  SlogP: 3.894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104525  Sterimol/B1: 2.166  Sterimol/B2: 4.83892  Sterimol/B3: 4.94079
  Sterimol/B4: 6.50204  Sterimol/L: 18.4114 
 
 Surface and Volume Properties
  Accessible surface: 641.186  Positive charged surface: 450.389  Negative charged surface: 187.253  Volume: 358.5
  Hydrophobic surface: 544.788  Hydrophilic surface: 96.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.