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PUBCHEM-ZINC06548188

 MMsINC code: MMs03791312
Type: Neutral
Formula: C21H30N4O4
SMILES:   OC(=O)CN1CCCN(CC1)C(=O)C1CCC(CC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H30N4O4/c26-19(27)15-24-9-2-10-25(12-11-24)21(29)18-6-4-17(5-7-18)20(28)23-14-16-3-1-8-22-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2,(H,23,28)(H,26,27)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -1.05267  SlogP: 1.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11059  Sterimol/B1: 3.20747  Sterimol/B2: 4.84325  Sterimol/B3: 5.41606
  Sterimol/B4: 7.67816  Sterimol/L: 16.0983 
 
 Surface and Volume Properties
  Accessible surface: 664.61  Positive charged surface: 509.078  Negative charged surface: 155.532  Volume: 388.125
  Hydrophobic surface: 500.395  Hydrophilic surface: 164.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.