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ENAMINE-ZINC06785314

 MMsINC code: MMs01696206
Type: Neutral
Formula: C23H25N4O3+
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(=O)CC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c28-21-9-5-4-8-20(21)23(30)18-16-24-27(17-18)22(29)10-11-25-12-14-26(15-13-25)19-6-2-1-3-7-19/h1-9,16-17,28H,10-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -3.43911  SlogP: 1.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390479  Sterimol/B1: 2.70704  Sterimol/B2: 3.37695  Sterimol/B3: 4.55986
  Sterimol/B4: 6.04391  Sterimol/L: 22.5328 
 
 Surface and Volume Properties
  Accessible surface: 714.338  Positive charged surface: 461.198  Negative charged surface: 253.141  Volume: 398.125
  Hydrophobic surface: 543.701  Hydrophilic surface: 170.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01696207
ENAMINE-ZINC06785314