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PUBCHEM-ZINC06912624

 MMsINC code: MMs03901995
Type: Neutral
Formula: C23H32N2O3
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CNCC(O)c2ccc(nc2)C)C1=O
InChI:   InChI=1/C23H32N2O3/c1-14-5-4-8-23(3)10-21-17(9-19(14)23)18(22(27)28-21)12-24-13-20(26)16-7-6-15(2)25-11-16/h6-7,9,11,14,17-18,20-21,24,26H,4-5,8,10,12-13H2,1-3H3/t14-,17+,18-,20+,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -3.59087  SlogP: 3.42272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751408  Sterimol/B1: 3.10188  Sterimol/B2: 3.384  Sterimol/B3: 4.01102
  Sterimol/B4: 6.86694  Sterimol/L: 18.1581 
 
 Surface and Volume Properties
  Accessible surface: 643.555  Positive charged surface: 458.25  Negative charged surface: 185.305  Volume: 386.875
  Hydrophobic surface: 498.005  Hydrophilic surface: 145.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.