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CHEMBLOCK-ZINC04413501

 MMsINC code: MMs00550891
Type: Neutral
Formula: C29H31NO2
SMILES:   O=C1N(CCC=2CCCCC=2)C(=O)C2C1(C)C(C=CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H31NO2/c1-29-25(23-15-9-4-10-16-23)18-17-24(22-13-7-3-8-14-22)26(29)27(31)30(28(29)32)20-19-21-11-5-2-6-12-21/h3-4,7-11,13-18,24-26H,2,5-6,12,19-20H2,1H3/t24-,25+,26-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -5.93787  SlogP: 6.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211056  Sterimol/B1: 2.37848  Sterimol/B2: 3.16117  Sterimol/B3: 7.66026
  Sterimol/B4: 9.10055  Sterimol/L: 15.1925 
 
 Surface and Volume Properties
  Accessible surface: 666.587  Positive charged surface: 448.98  Negative charged surface: 217.607  Volume: 429.5
  Hydrophobic surface: 598.363  Hydrophilic surface: 68.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.