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CHEMDIV-ZINC04675859

 MMsINC code: MMs00941471
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H30N2O/c1-16-12-13-20(14-18(16)3)25-15-22(21-9-5-6-10-24(21)27-25)26(29)28-23-11-7-8-17(2)19(23)4/h5-6,9-10,12-15,17,19,23H,7-8,11H2,1-4H3,(H,28,29)/t17-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -7.6507  SlogP: 6.07314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467476  Sterimol/B1: 2.35402  Sterimol/B2: 3.52884  Sterimol/B3: 4.31407
  Sterimol/B4: 11.7748  Sterimol/L: 17.2759 
 
 Surface and Volume Properties
  Accessible surface: 684.92  Positive charged surface: 425.492  Negative charged surface: 249.386  Volume: 403.875
  Hydrophobic surface: 607.696  Hydrophilic surface: 77.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.