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CHEMDIV-ZINC05055957

 MMsINC code: MMs00984508
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2ccc(cc2)C)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O2/c1-4-21-11-13-23(14-12-21)27-29-25(20(3)32-27)18-30-15-5-6-24(17-30)26(31)28-16-22-9-7-19(2)8-10-22/h7-14,24H,4-6,15-18H2,1-3H3,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -6.93522  SlogP: 5.58201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436961  Sterimol/B1: 2.181  Sterimol/B2: 3.34369  Sterimol/B3: 4.76654
  Sterimol/B4: 9.84977  Sterimol/L: 23.4711 
 
 Surface and Volume Properties
  Accessible surface: 805.75  Positive charged surface: 535.953  Negative charged surface: 269.796  Volume: 444.5
  Hydrophobic surface: 704.368  Hydrophilic surface: 101.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00984509
CHEMDIV-ZINC05055957