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IBS-ZINC02400657

 MMsINC code: MMs01851763
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(N2CC(CC2=O)c2nc3c(n2Cc2ccccc2C)cccc3)cc1
InChI:   InChI=1/C26H25N3O2/c1-18-7-3-4-8-19(18)16-29-24-10-6-5-9-23(24)27-26(29)20-15-25(30)28(17-20)21-11-13-22(31-2)14-12-21/h3-14,20H,15-17H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.6534  SlogP: 5.18852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598198  Sterimol/B1: 2.6779  Sterimol/B2: 4.86963  Sterimol/B3: 5.47774
  Sterimol/B4: 7.06917  Sterimol/L: 19.0504 
 
 Surface and Volume Properties
  Accessible surface: 676.933  Positive charged surface: 418.425  Negative charged surface: 258.508  Volume: 407
  Hydrophobic surface: 604.106  Hydrophilic surface: 72.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.