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NCID-ZINC05700900

 MMsINC code: MMs02486911
Type: Neutral
Formula: C29H38N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(cc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C29H38N2O3/c32-29(26-13-11-24(12-14-26)23-7-3-1-4-8-23)28(31-17-21-34-22-18-31)27(25-9-5-2-6-10-25)30-15-19-33-20-16-30/h2,5-6,9-14,23,27-28H,1,3-4,7-8,15-22H2/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.634 g/mol  logS: -6.78441  SlogP: 4.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112315  Sterimol/B1: 3.18078  Sterimol/B2: 3.51518  Sterimol/B3: 5.70228
  Sterimol/B4: 9.05613  Sterimol/L: 17.2333 
 
 Surface and Volume Properties
  Accessible surface: 706.417  Positive charged surface: 566.117  Negative charged surface: 140.3  Volume: 468.75
  Hydrophobic surface: 667.818  Hydrophilic surface: 38.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02486912
NCID-ZINC05700900