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CHEMDIV-ZINC05182502

 MMsINC code: MMs00994104
Type: Neutral
Formula: C25H30N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C(C)C)c1C)c(CN1CCCCC1)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-16(2)18-7-9-19(10-8-18)26-25(29)23-17(3)30-22-12-11-21(28)20(24(22)23)15-27-13-5-4-6-14-27/h7-12,16,28H,4-6,13-15H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -6.8816  SlogP: 6.07482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947025  Sterimol/B1: 2.41675  Sterimol/B2: 2.84019  Sterimol/B3: 4.83607
  Sterimol/B4: 10.518  Sterimol/L: 17.2523 
 
 Surface and Volume Properties
  Accessible surface: 653.454  Positive charged surface: 438.779  Negative charged surface: 211.063  Volume: 408.625
  Hydrophobic surface: 541.159  Hydrophilic surface: 112.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00994105
CHEMDIV-ZINC05182502