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CHEMDIV-ZINC04142806

 MMsINC code: MMs00929054
Type: Neutral
Formula: C23H37N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCN(CC(C)C)CC(C)C
InChI:   InChI=1/C23H37N3O2/c1-17(2)14-25(15-18(3)4)13-12-24-23(28)21-10-11-22(27)26(21)16-20-8-6-19(5)7-9-20/h6-9,17-18,21H,10-16H2,1-5H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.568 g/mol  logS: -3.66343  SlogP: 3.48262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118088  Sterimol/B1: 2.65833  Sterimol/B2: 2.96504  Sterimol/B3: 6.52736
  Sterimol/B4: 9.17642  Sterimol/L: 17.6676 
 
 Surface and Volume Properties
  Accessible surface: 728.589  Positive charged surface: 508.267  Negative charged surface: 220.322  Volume: 418
  Hydrophobic surface: 587.311  Hydrophilic surface: 141.278
 
 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


MMs00929055
CHEMDIV-ZINC04142806