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CHEMDIV-ZINC06894612

 MMsINC code: MMs01056334
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)=143.181 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: 0.208348  Sterimol/B1: 2.15956  Sterimol/B2: 4.32382  Sterimol/B3: 4.61022
  Sterimol/B4: 9.26036  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 589.876  Positive charged surface: 400.759  Negative charged surface: 189.117  Volume: 365.125
  Hydrophobic surface: 503.009  Hydrophilic surface: 86.867
 
 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


MMs01056335
CHEMDIV-ZINC06894612