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SIAL-ZINC04578002

 MMsINC code: MMs03924148
Type: Neutral
Formula: C27H44N2O3
SMILES:   O(C(=O)Nc1ccccc1OCCCCC)C1C2CC(C(CC2)C1CN(CC)CC)(C)C
InChI:   InChI=1/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21-,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.66 g/mol  logS: -6.81699  SlogP: 6.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899442  Sterimol/B1: 2.86586  Sterimol/B2: 3.80387  Sterimol/B3: 5.16696
  Sterimol/B4: 9.87765  Sterimol/L: 19.2448 
 
 Surface and Volume Properties
  Accessible surface: 791.955  Positive charged surface: 591.485  Negative charged surface: 200.47  Volume: 469.75
  Hydrophobic surface: 662.4  Hydrophilic surface: 129.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03924149
SIAL-ZINC04578002