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ASINEX-ZINC04230373

 MMsINC code: MMs00319362
Type: Neutral
Formula: C25H33N5O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H33N5O/c1-19(2)24(29-15-13-21(14-16-29)17-20-7-5-4-6-8-20)25-26-27-28-30(25)18-22-9-11-23(31-3)12-10-22/h4-12,19,21,24H,13-18H2,1-3H3/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -4.2533  SlogP: 4.74367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111357  Sterimol/B1: 2.35922  Sterimol/B2: 5.06916  Sterimol/B3: 5.17024
  Sterimol/B4: 7.48475  Sterimol/L: 19.1536 
 
 Surface and Volume Properties
  Accessible surface: 704.492  Positive charged surface: 460.99  Negative charged surface: 210.506  Volume: 428
  Hydrophobic surface: 631.847  Hydrophilic surface: 72.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00319363
ASINEX-ZINC04230373