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ASINEX-ZINC04019652

 MMsINC code: MMs00296988
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCNCC1)C
InChI:   InChI=1/C19H24N6O2/c1-23-16-15(17(26)22-19(23)27)25(11-5-8-14-6-3-2-4-7-14)18(21-16)24-12-9-20-10-13-24/h2-4,6-7,20H,5,8-13H2,1H3,(H,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.27039  SlogP: 1.49147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12789  Sterimol/B1: 2.54807  Sterimol/B2: 4.19254  Sterimol/B3: 5.18463
  Sterimol/B4: 9.04571  Sterimol/L: 15.4116 
 
 Surface and Volume Properties
  Accessible surface: 624.37  Positive charged surface: 464.207  Negative charged surface: 160.163  Volume: 352.25
  Hydrophobic surface: 455.997  Hydrophilic surface: 168.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00296989
ASINEX-ZINC04019652