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CHEMDIV-ZINC06894611

 MMsINC code: MMs01056332
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)Nc2cc(ccc2C)C)CCC1
InChI:   InChI=1/C23H25N3O2/c1-14-9-10-15(2)20(12-14)24-21(27)18-13-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)25-22(23)28/h3-4,7-10,12,16,18H,5-6,11,13H2,1-2H3,(H,24,27)(H,25,28)/t16-,18+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.89755  SlogP: 3.88534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170209  Sterimol/B1: 2.41873  Sterimol/B2: 3.53061  Sterimol/B3: 6.28921
  Sterimol/B4: 8.27494  Sterimol/L: 14.7846 
 
 Surface and Volume Properties
  Accessible surface: 615.692  Positive charged surface: 399.374  Negative charged surface: 216.319  Volume: 365.625
  Hydrophobic surface: 547.757  Hydrophilic surface: 67.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056333
CHEMDIV-ZINC06894611