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CHEMDIV-ZINC05142433

 MMsINC code: MMs00991596
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCCCC1CC
InChI:   InChI=1/C23H31N3O2/c1-2-20-12-6-7-15-25(20)17-9-14-24-22(27)18-26-16-8-13-21(26)23(28)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,20H,2,6-7,9,12,14-15,17-18H2,1H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -3.5032  SlogP: 3.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674645  Sterimol/B1: 2.18663  Sterimol/B2: 4.35402  Sterimol/B3: 6.29928
  Sterimol/B4: 6.93652  Sterimol/L: 19.0099 
 
 Surface and Volume Properties
  Accessible surface: 713.526  Positive charged surface: 489.267  Negative charged surface: 224.26  Volume: 396.125
  Hydrophobic surface: 609.373  Hydrophilic surface: 104.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00991597
CHEMDIV-ZINC05142433