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ASINEX-ZINC00902720

 MMsINC code: MMs00213154
Type: Neutral
Formula: C19H25N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)NC(CC)C)C
InChI:   InChI=1/C19H25N5O2/c1-4-13(2)20-18-21-16-15(17(25)22-19(26)23(16)3)24(18)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,20,21)(H,22,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.74104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -4.07985  SlogP: 3.29227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118224  Sterimol/B1: 2.40393  Sterimol/B2: 2.47557  Sterimol/B3: 5.04637
  Sterimol/B4: 10.1698  Sterimol/L: 15.4802 
 
 Surface and Volume Properties
  Accessible surface: 636.313  Positive charged surface: 433.611  Negative charged surface: 202.702  Volume: 351.375
  Hydrophobic surface: 457.027  Hydrophilic surface: 179.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.