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NCID-ZINC05022752

 MMsINC code: MMs02429006
Type: Neutral
Formula: C29H49NO2
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(CCC5NC5(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H49NO2/c1-18(7-12-26-27(3,4)30-26)23-10-11-24-22-9-8-20-17-21(32-19(2)31)13-15-28(20,5)25(22)14-16-29(23,24)6/h18,20-26,30H,7-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25+,26-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.716 g/mol  logS: -9.74769  SlogP: 6.7437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912172  Sterimol/B1: 2.26652  Sterimol/B2: 5.46764  Sterimol/B3: 5.99536
  Sterimol/B4: 6.56013  Sterimol/L: 19.7939 
 
 Surface and Volume Properties
  Accessible surface: 740.172  Positive charged surface: 526.161  Negative charged surface: 214.011  Volume: 475.625
  Hydrophobic surface: 623.186  Hydrophilic surface: 116.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs02429007
NCID-ZINC05022752