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NCID-ZINC01562725

 MMsINC code: MMs02224634
Type: Neutral
Formula: C29H40N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(C)c(cc1)C)c1c2CCCCc2c2CCCCc2c1
InChI:   InChI=1/C29H40N2O2/c1-21-11-12-24(17-22(21)2)31-15-13-30(14-16-31)19-25(32)20-33-29-18-23-7-3-4-8-26(23)27-9-5-6-10-28(27)29/h11-12,17-18,25,32H,3-10,13-16,19-20H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.651 g/mol  logS: -7.38807  SlogP: 4.62282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277762  Sterimol/B1: 3.28851  Sterimol/B2: 4.50428  Sterimol/B3: 5.50842
  Sterimol/B4: 5.94051  Sterimol/L: 23.3255 
 
 Surface and Volume Properties
  Accessible surface: 803.424  Positive charged surface: 612.551  Negative charged surface: 190.874  Volume: 471.5
  Hydrophobic surface: 746.895  Hydrophilic surface: 56.529
 
 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: 0
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Ions/Tautomers related molecules


MMs02224635
NCID-ZINC01562725