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ASINEX-ZINC04370915

 MMsINC code: MMs00327755
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(=O)N(c2nc(n(c12)C)N1CCNCC1)C
InChI:   InChI=1/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-17(26)15-16(23(3)19(25)27)21-18(22(15)2)24-10-8-20-9-11-24/h4-7,20H,8-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.37508  SlogP: 1.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106213  Sterimol/B1: 2.44547  Sterimol/B2: 2.49531  Sterimol/B3: 5.99734
  Sterimol/B4: 7.52807  Sterimol/L: 17.7372 
 
 Surface and Volume Properties
  Accessible surface: 634.522  Positive charged surface: 504.799  Negative charged surface: 129.723  Volume: 356.375
  Hydrophobic surface: 518.215  Hydrophilic surface: 116.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00327756
ASINEX-ZINC04370915