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MAYBRIDGE-ZINC04336895

 MMsINC code: MMs02169007
Type: Neutral
Formula: C20H28N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(CC)CNCCO)C
InChI:   InChI=1/C20H28N6O3/c1-4-15(12-21-10-11-27)22-19-23-17-16(18(28)25(3)20(29)24(17)2)26(19)13-14-8-6-5-7-9-14/h5-9,15,21,27H,4,10-13H2,1-3H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -2.94781  SlogP: 1.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128789  Sterimol/B1: 2.35261  Sterimol/B2: 2.93981  Sterimol/B3: 5.27685
  Sterimol/B4: 10.5946  Sterimol/L: 15.8612 
 
 Surface and Volume Properties
  Accessible surface: 636.25  Positive charged surface: 497.071  Negative charged surface: 139.179  Volume: 386.5
  Hydrophobic surface: 497.03  Hydrophilic surface: 139.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02169008
MAYBRIDGE-ZINC04336895