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ASINEX-ZINC00808429

 MMsINC code: MMs00174144
Type: Neutral
Formula: C20H25N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1)C)N1CCCCC1C)C
InChI:   InChI=1/C20H25N5O2/c1-13-7-6-9-15(11-13)12-25-16-17(23(3)20(27)22-18(16)26)21-19(25)24-10-5-4-8-14(24)2/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H,22,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -4.64665  SlogP: 3.18462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208995  Sterimol/B1: 3.11443  Sterimol/B2: 3.85473  Sterimol/B3: 4.53798
  Sterimol/B4: 9.84611  Sterimol/L: 13.4117 
 
 Surface and Volume Properties
  Accessible surface: 590.038  Positive charged surface: 420.706  Negative charged surface: 169.331  Volume: 356.875
  Hydrophobic surface: 444.521  Hydrophilic surface: 145.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.