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ENAMINE-ZINC02370462

 MMsINC code: MMs01250407
Type: Neutral
Formula: C26H31N6O3+
SMILES:   O1CC[NH+](CC1)CCn1c2nc3c(nc2c(C(=O)NCCc2ccc(OC)cc2)c1N)cccc3
InChI:   InChI=1/C26H30N6O3/c1-34-19-8-6-18(7-9-19)10-11-28-26(33)22-23-25(30-21-5-3-2-4-20(21)29-23)32(24(22)27)13-12-31-14-16-35-17-15-31/h2-9H,10-17,27H2,1H3,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.573 g/mol  logS: -4.76941  SlogP: 1.32927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408325  Sterimol/B1: 3.64415  Sterimol/B2: 4.21042  Sterimol/B3: 4.9499
  Sterimol/B4: 9.12503  Sterimol/L: 22.4163 
 
 Surface and Volume Properties
  Accessible surface: 807.306  Positive charged surface: 597.919  Negative charged surface: 209.388  Volume: 464
  Hydrophobic surface: 647.503  Hydrophilic surface: 159.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01250408
ENAMINE-ZINC02370462