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CHEMDIV-ZINC02941733

 MMsINC code: MMs00895722
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCN(CC1)CCCNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N4O4/c1-30-18-7-4-6-17(16-18)27-23(29)20-9-3-2-8-19(20)21(25-27)22(28)24-10-5-11-26-12-14-31-15-13-26/h2-4,6-9,16H,5,10-15H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.52341  SlogP: 1.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343967  Sterimol/B1: 1.98254  Sterimol/B2: 2.52185  Sterimol/B3: 4.64094
  Sterimol/B4: 12.9517  Sterimol/L: 17.8611 
 
 Surface and Volume Properties
  Accessible surface: 722.603  Positive charged surface: 532.388  Negative charged surface: 190.216  Volume: 400
  Hydrophobic surface: 621.675  Hydrophilic surface: 100.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00895723
CHEMDIV-ZINC02941733