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IBS-ZINC05487293

 MMsINC code: MMs01953126
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1NC(=O)N(C=2NCN(CC1=2)C1CCCCC1)c1cccc(C)c1C
InChI:   InChI=1/C20H26N4O2/c1-13-7-6-10-17(14(13)2)24-18-16(19(25)22-20(24)26)11-23(12-21-18)15-8-4-3-5-9-15/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.11997  SlogP: 2.76664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945324  Sterimol/B1: 2.70742  Sterimol/B2: 2.7447  Sterimol/B3: 5.96832
  Sterimol/B4: 7.67684  Sterimol/L: 16.3498 
 
 Surface and Volume Properties
  Accessible surface: 595.103  Positive charged surface: 408.372  Negative charged surface: 186.731  Volume: 347
  Hydrophobic surface: 464.046  Hydrophilic surface: 131.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.