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IBS-ZINC04855783

 MMsINC code: MMs01901517
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O2/c1-14-4-8-16(9-5-14)19-18-20(24-13-3-12-23(19)24)22(27)25(21(18)26)17-10-6-15(2)7-11-17/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.42262  SlogP: 2.93454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986563  Sterimol/B1: 2.25388  Sterimol/B2: 3.13524  Sterimol/B3: 4.57559
  Sterimol/B4: 10.5325  Sterimol/L: 15.7569 
 
 Surface and Volume Properties
  Accessible surface: 604.269  Positive charged surface: 376.68  Negative charged surface: 227.588  Volume: 351.5
  Hydrophobic surface: 542.005  Hydrophilic surface: 62.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.