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CHEMDIV-ZINC05182616

 MMsINC code: MMs00994184
Type: Neutral
Formula: C25H30N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(CN1CCC(CC1)C)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-15-9-11-27(12-10-15)14-19-21(28)7-8-22-24(19)23(18(4)30-22)25(29)26-20-6-5-16(2)13-17(20)3/h5-8,13,15,28H,9-12,14H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -6.52685  SlogP: 5.81426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256632  Sterimol/B1: 4.67595  Sterimol/B2: 4.82972  Sterimol/B3: 5.51921
  Sterimol/B4: 7.88852  Sterimol/L: 15.0447 
 
 Surface and Volume Properties
  Accessible surface: 679.261  Positive charged surface: 453.804  Negative charged surface: 223.38  Volume: 411.125
  Hydrophobic surface: 597.118  Hydrophilic surface: 82.143
 
 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


MMs00994185
CHEMDIV-ZINC05182616