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CHEMDIV-ZINC04938737

 MMsINC code: MMs00971550
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CC(CCC1)C(OCC)=O)cccc2)C
InChI:   InChI=1/C22H25N3O4/c1-4-29-22(28)14-8-7-11-25(13-14)21(27)18-12-16-19(23(18)2)15-9-5-6-10-17(15)24(3)20(16)26/h5-6,9-10,12,14H,4,7-8,11,13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.57309  SlogP: 3.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321767  Sterimol/B1: 2.44426  Sterimol/B2: 3.10328  Sterimol/B3: 4.35857
  Sterimol/B4: 6.75513  Sterimol/L: 19.6615 
 
 Surface and Volume Properties
  Accessible surface: 666.904  Positive charged surface: 468.489  Negative charged surface: 198.415  Volume: 375.375
  Hydrophobic surface: 533.969  Hydrophilic surface: 132.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.