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IBS-ZINC05323448

 MMsINC code: MMs01939072
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-4-16-9-11-19(12-10-16)25-23(28)21(15(2)3)26-22(27)20-13-17-7-5-6-8-18(17)14-24-20/h5-12,15,20-21,24H,4,13-14H2,1-3H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.19814  SlogP: 3.30914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567611  Sterimol/B1: 2.23257  Sterimol/B2: 3.7382  Sterimol/B3: 4.71676
  Sterimol/B4: 8.17703  Sterimol/L: 20.6495 
 
 Surface and Volume Properties
  Accessible surface: 682.56  Positive charged surface: 446.597  Negative charged surface: 235.964  Volume: 386.5
  Hydrophobic surface: 536.473  Hydrophilic surface: 146.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.