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CHEMBRIDGE-ZINC04551102

 MMsINC code: MMs00771403
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)Cc1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C25H32N2O3/c1-2-30-25(29)21-12-16-27(17-13-21)24(28)20-10-14-26(15-11-20)18-22-8-5-7-19-6-3-4-9-23(19)22/h3-9,20-21H,2,10-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.55389  SlogP: 4.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610704  Sterimol/B1: 3.39464  Sterimol/B2: 4.78267  Sterimol/B3: 5.19328
  Sterimol/B4: 5.26972  Sterimol/L: 21.4355 
 
 Surface and Volume Properties
  Accessible surface: 715.068  Positive charged surface: 505.855  Negative charged surface: 200.168  Volume: 412.375
  Hydrophobic surface: 626.697  Hydrophilic surface: 88.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00771404
CHEMBRIDGE-ZINC04551102