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CHEMDIV-ZINC06871281

 MMsINC code: MMs01049958
Type: Neutral
Formula: C22H31N3O4
SMILES:   o1cccc1-c1n(CC(=O)NCCCN2CC(CC(C2)C)C)c(cc1)C(OC)=O
InChI:   InChI=1/C22H31N3O4/c1-16-12-17(2)14-24(13-16)10-5-9-23-21(26)15-25-18(20-6-4-11-29-20)7-8-19(25)22(27)28-3/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3,(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.64931  SlogP: 3.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588811  Sterimol/B1: 2.11933  Sterimol/B2: 5.86376  Sterimol/B3: 6.573
  Sterimol/B4: 6.84922  Sterimol/L: 18.6598 
 
 Surface and Volume Properties
  Accessible surface: 725.814  Positive charged surface: 518.248  Negative charged surface: 207.565  Volume: 403.375
  Hydrophobic surface: 615.161  Hydrophilic surface: 110.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01049959
CHEMDIV-ZINC06871281