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CHEMDIV-ZINC04672485

 MMsINC code: MMs00941203
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H28N2O2/c1-16-7-6-10-22(17(16)2)27-25(28)21-15-24(18-11-13-19(29-3)14-12-18)26-23-9-5-4-8-20(21)23/h4-5,8-9,11-17,22H,6-7,10H2,1-3H3,(H,27,28)/t16-,17+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.75324  SlogP: 5.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652643  Sterimol/B1: 2.91655  Sterimol/B2: 4.53872  Sterimol/B3: 5.25802
  Sterimol/B4: 10.6227  Sterimol/L: 16.3046 
 
 Surface and Volume Properties
  Accessible surface: 690.141  Positive charged surface: 449.204  Negative charged surface: 229.075  Volume: 395.875
  Hydrophobic surface: 601.568  Hydrophilic surface: 88.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.