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PUBCHEM-ZINC05132909

 MMsINC code: MMs03207851
Type: Neutral
Formula: C29H37NO2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(N(C)C)cc1)\C=C
\C
InChI:   InChI=1/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5+/t24-,25+,26-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.62 g/mol  logS: -5.63064  SlogP: 5.9593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2349  Sterimol/B1: 3.20948  Sterimol/B2: 3.74199  Sterimol/B3: 5.26289
  Sterimol/B4: 10.33  Sterimol/L: 15.2949 
 
 Surface and Volume Properties
  Accessible surface: 689.823  Positive charged surface: 506.195  Negative charged surface: 183.628  Volume: 443.875
  Hydrophobic surface: 601.376  Hydrophilic surface: 88.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.