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PUBCHEM-ZINC06239519

MMsINC code: MMs03630798

Type: Neutral
Formula: C24H32N6O4
SMILES:   O(C)c1cc2C=C(C(N3CCC(O)CC3)c3nnnn3C3CCCCC3)C(=O)Nc2cc1OC
InChI:   InChI=1/C24H32N6O4/c1-33-20-13-15-12-18(24(32)25-19(15)14-21(20)34-2)22(29-10-8-17(31)9-11-29)23-26-27-28-30(23)16-6-4-3-5-7-16/h12-14,16-17,22,31H,3-11H2,1-2H3,(H,25,32)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.558 g/mol  logS: -3.48872  SlogP: 2.92  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171788  Sterimol/B1: 2.16353  Sterimol/B2: 4.26883  Sterimol/B3: 7.91859
  Sterimol/B4: 10.2219  Sterimol/L: 16.4643 
 
 Surface and Volume Properties
  Accessible surface: 732.011  Positive charged surface: 548.589  Negative charged surface: 150.494  Volume: 439
  Hydrophobic surface: 598.135  Hydrophilic surface: 133.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0

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Ions/Tautomers related molecules


MMs03630799
PUBCHEM-ZINC06239519