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ASINEX-ZINC04358673

 MMsINC code: MMs00327191
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(NC(C)c1ccccc1)NCCCCCCNC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H34N4O2/c1-19(21-13-7-5-8-14-21)27-23(29)25-17-11-3-4-12-18-26-24(30)28-20(2)22-15-9-6-10-16-22/h5-10,13-16,19-20H,3-4,11-12,17-18H2,1-2H3,(H2,25,27,29)(H2,26,28,30)/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.14452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -4.61542  SlogP: 4.8586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167911  Sterimol/B1: 2.19717  Sterimol/B2: 2.42248  Sterimol/B3: 4.62076
  Sterimol/B4: 6.27163  Sterimol/L: 26.8412 
 
 Surface and Volume Properties
  Accessible surface: 815.586  Positive charged surface: 546.442  Negative charged surface: 269.144  Volume: 429.875
  Hydrophobic surface: 657.752  Hydrophilic surface: 157.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.