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NCID-ZINC04773852

 MMsINC code: MMs02403503
Type: Neutral
Formula: C29H37NO3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC5N(C5(C(=O)C)C4(CCC3C2(CC1)C)C)c1cccc
c1
InChI:   InChI=1/C29H37NO3/c1-18(31)29-26(30(29)21-8-6-5-7-9-21)17-25-23-11-10-20-16-22(33-19(2)32)12-14-27(20,3)24(23)13-15-28(25,29)4/h5-10,22-26H,11-17H2,1-4H3/t22-,23-,24+,25-,26-,27-,28-,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.619 g/mol  logS: -6.44487  SlogP: 5.7074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134091  Sterimol/B1: 2.52014  Sterimol/B2: 4.26669  Sterimol/B3: 4.81893
  Sterimol/B4: 9.19668  Sterimol/L: 16.9778 
 
 Surface and Volume Properties
  Accessible surface: 674.028  Positive charged surface: 440.975  Negative charged surface: 233.053  Volume: 451.25
  Hydrophobic surface: 570.092  Hydrophilic surface: 103.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.