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CHEMDIV-ZINC01512214

 MMsINC code: MMs00867100
Type: Neutral
Formula: C29H30N2O3
SMILES:   O=C1N(CCN(C(=O)c2cc(cc(c2)C)C)c2ccc(cc2)C(C)(C)C)C(=O)c2c1cc
cc2
InChI:   InChI=1/C29H30N2O3/c1-19-16-20(2)18-21(17-19)26(32)30(23-12-10-22(11-13-23)29(3,4)5)14-15-31-27(33)24-8-6-7-9-25(24)28(31)34/h6-13,16-18H,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.57 g/mol  logS: -8.56049  SlogP: 5.54394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845337  Sterimol/B1: 2.2885  Sterimol/B2: 4.74648  Sterimol/B3: 6.95927
  Sterimol/B4: 9.93264  Sterimol/L: 17.5862 
 
 Surface and Volume Properties
  Accessible surface: 750.029  Positive charged surface: 454.007  Negative charged surface: 296.022  Volume: 457.25
  Hydrophobic surface: 620.707  Hydrophilic surface: 129.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.