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CHEMBRIDGE-ZINC04247845

 MMsINC code: MMs00766559
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(cc1C)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C24H32N2O3/c1-4-24(28)20-6-8-22(9-7-20)29-17-21(27)16-25-11-13-26(14-12-25)23-10-5-18(2)15-19(23)3/h5-10,15,21,27H,4,11-14,16-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -4.14963  SlogP: 3.45804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244295  Sterimol/B1: 3.47288  Sterimol/B2: 3.6121  Sterimol/B3: 4.08912
  Sterimol/B4: 5.45729  Sterimol/L: 24.3374 
 
 Surface and Volume Properties
  Accessible surface: 736.445  Positive charged surface: 514.562  Negative charged surface: 221.883  Volume: 410.75
  Hydrophobic surface: 625.366  Hydrophilic surface: 111.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00766560
CHEMBRIDGE-ZINC04247845