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COMGENEX-ZINC06770215

 MMsINC code: MMs01203413
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1N(CCC1)CC)C(=O)C(OC)c1ccccc1
InChI:   InChI=1/C24H30N2O4/c1-3-25-13-7-10-20(25)16-26(15-18-11-12-21-22(14-18)30-17-29-21)24(27)23(28-2)19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,23H,3,7,10,13,15-17H2,1-2H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.06814  SlogP: 3.9778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223377  Sterimol/B1: 2.4791  Sterimol/B2: 2.50328  Sterimol/B3: 6.66877
  Sterimol/B4: 9.46689  Sterimol/L: 16.2898 
 
 Surface and Volume Properties
  Accessible surface: 668.539  Positive charged surface: 478.168  Negative charged surface: 190.37  Volume: 406
  Hydrophobic surface: 564.264  Hydrophilic surface: 104.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01203414
COMGENEX-ZINC06770215