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CHEMDIV-ZINC06795560

 MMsINC code: MMs01025141
Type: Neutral
Formula: C20H26N4O3
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCCOCC)C(=C1)C
InChI:   InChI=1/C20H26N4O3/c1-4-16(20(26)21-11-8-12-27-5-2)24-17-10-7-6-9-15(17)19-22-18(25)13-14(3)23(19)24/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3,(H,21,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.95907  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820287  Sterimol/B1: 2.56922  Sterimol/B2: 4.28549  Sterimol/B3: 6.69954
  Sterimol/B4: 7.57057  Sterimol/L: 19.451 
 
 Surface and Volume Properties
  Accessible surface: 653.085  Positive charged surface: 431.643  Negative charged surface: 221.441  Volume: 364.5
  Hydrophobic surface: 498.841  Hydrophilic surface: 154.244
 
 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.