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ASINEX-ZINC00921356

 MMsINC code: MMs00221289
Type: Neutral
Formula: C26H28N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H28N4O3/c31-22-13-11-20(12-14-22)24(25(32)29-21-9-5-2-6-10-21)30(18-19-7-3-1-4-8-19)26(33)23-17-27-15-16-28-23/h1,3-4,7-8,11-17,21,24,31H,2,5-6,9-10,18H2,(H,29,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -3.87922  SlogP: 4.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261492  Sterimol/B1: 2.3672  Sterimol/B2: 5.15651  Sterimol/B3: 5.4842
  Sterimol/B4: 9.22152  Sterimol/L: 15.8675 
 
 Surface and Volume Properties
  Accessible surface: 655.301  Positive charged surface: 467.225  Negative charged surface: 188.076  Volume: 429.125
  Hydrophobic surface: 526.176  Hydrophilic surface: 129.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.