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AURORAFEINCHEMIE-ZINC04064574

 MMsINC code: MMs00465308
Type: Neutral
Formula: C24H33N3O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCN(C)C)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C24H33N3O4/c1-25-18-9-7-15-13-21(29-4)23(30-5)24(31-6)22(15)16-8-10-19(20(28)14-17(16)18)26-11-12-27(2)3/h8,10,13-14,18,25H,7,9,11-12H2,1-6H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -3.40937  SlogP: 2.17417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1006  Sterimol/B1: 2.26637  Sterimol/B2: 2.45665  Sterimol/B3: 6.54805
  Sterimol/B4: 10.3041  Sterimol/L: 19.2407 
 
 Surface and Volume Properties
  Accessible surface: 725.413  Positive charged surface: 634.674  Negative charged surface: 90.7384  Volume: 426.5
  Hydrophobic surface: 637.316  Hydrophilic surface: 88.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00465309
AURORAFEINCHEMIE-ZINC04064574