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CHEMDIV-ZINC04911792

 MMsINC code: MMs00965058
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C24H27N3O2/c1-16-9-3-5-11-19(16)27-24(28)18-15-23(25-20-12-6-4-10-17(18)20)26-21-13-7-8-14-22(21)29-2/h4,6-8,10,12-16,19H,3,5,9,11H2,1-2H3,(H,25,26)(H,27,28)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.77442  SlogP: 5.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087031  Sterimol/B1: 2.03011  Sterimol/B2: 5.1578  Sterimol/B3: 6.8182
  Sterimol/B4: 8.51556  Sterimol/L: 16.3459 
 
 Surface and Volume Properties
  Accessible surface: 683.664  Positive charged surface: 464.962  Negative charged surface: 212.666  Volume: 388.875
  Hydrophobic surface: 606.084  Hydrophilic surface: 77.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.