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IBS-ZINC06624633

 MMsINC code: MMs01958764
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1Nc2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)C(CC)C
InChI:   InChI=1/C23H23N3O2/c1-3-14(2)21(27)26-13-12-16-15-8-4-6-10-18(15)24-20(16)23(26)17-9-5-7-11-19(17)25-22(23)28/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,28)/t14-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.09666  SlogP: 4.10587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179659  Sterimol/B1: 2.89108  Sterimol/B2: 3.96145  Sterimol/B3: 4.97994
  Sterimol/B4: 9.602  Sterimol/L: 15.4617 
 
 Surface and Volume Properties
  Accessible surface: 608.537  Positive charged surface: 371.288  Negative charged surface: 232.533  Volume: 362.25
  Hydrophobic surface: 485.925  Hydrophilic surface: 122.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.