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VITASM-ZINC04599601

 MMsINC code: MMs03953605
Type: Neutral
Formula: C23H28N4O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1\N=C\c1cc(OC)c(OC)c(OC)c1)cccc2
InChI:   InChI=1/C23H28N4O4/c1-28-20-14-17(15-21(29-2)22(20)30-3)16-24-23-25-18-6-4-5-7-19(18)27(23)9-8-26-10-12-31-13-11-26/h4-7,14-16H,8-13H2,1-3H3/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.56558  SlogP: 3.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487323  Sterimol/B1: 3.24299  Sterimol/B2: 3.76189  Sterimol/B3: 4.65927
  Sterimol/B4: 9.44633  Sterimol/L: 16.4928 
 
 Surface and Volume Properties
  Accessible surface: 721.785  Positive charged surface: 576.523  Negative charged surface: 145.262  Volume: 414.125
  Hydrophobic surface: 639.208  Hydrophilic surface: 82.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs03953606
VITASM-ZINC04599601