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PUBCHEM-ZINC03649937

 MMsINC code: MMs03033663
Type: Neutral
Formula: C20H27N7O3
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)NCC(O)Cn1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C20H27N7O3/c1-26(2)18-17-19(24-11-23-18)27(12-25-17)10-14(28)9-22-20(29)16(21)8-13-4-6-15(30-3)7-5-13/h4-7,11-12,14,16,28H,8-10,21H2,1-3H3,(H,22,29)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.482 g/mol  logS: -3.14576  SlogP: 0.21437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424561  Sterimol/B1: 2.67498  Sterimol/B2: 4.22778  Sterimol/B3: 4.38875
  Sterimol/B4: 8.16194  Sterimol/L: 21.17 
 
 Surface and Volume Properties
  Accessible surface: 730.772  Positive charged surface: 585.997  Negative charged surface: 144.774  Volume: 397
  Hydrophobic surface: 528.967  Hydrophilic surface: 201.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03033664
PUBCHEM-ZINC03649937