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ASINEX-ZINC05001170

 MMsINC code: MMs00430305
Type: Neutral
Formula: C21H30N6O2
SMILES:   O=C(NC1CCN(CC1)c1nc(cc(n1)C)C)C(NC(=O)C)Cc1n(ccc1)C
InChI:   InChI=1/C21H30N6O2/c1-14-12-15(2)23-21(22-14)27-10-7-17(8-11-27)25-20(29)19(24-16(3)28)13-18-6-5-9-26(18)4/h5-6,9,12,17,19H,7-8,10-11,13H2,1-4H3,(H,24,28)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -2.66807  SlogP: 1.62351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784541  Sterimol/B1: 2.35826  Sterimol/B2: 5.77327  Sterimol/B3: 5.98989
  Sterimol/B4: 7.17784  Sterimol/L: 19.8329 
 
 Surface and Volume Properties
  Accessible surface: 713.348  Positive charged surface: 519.108  Negative charged surface: 194.24  Volume: 399.125
  Hydrophobic surface: 599.834  Hydrophilic surface: 113.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.