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PUBCHEM-ZINC02972443

 MMsINC code: MMs02970031
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O(C)c1ccc(cc1)C(=O)NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-9-20(10-12-23)25(30)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)22-7-3-2-4-8-22/h2-13,18,24H,14-17,19H2,1H3,(H,27,30)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -3.83524  SlogP: 2.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729771  Sterimol/B1: 3.60187  Sterimol/B2: 4.03397  Sterimol/B3: 5.38333
  Sterimol/B4: 8.97273  Sterimol/L: 18.9377 
 
 Surface and Volume Properties
  Accessible surface: 715.342  Positive charged surface: 518.017  Negative charged surface: 197.325  Volume: 425.75
  Hydrophobic surface: 647.257  Hydrophilic surface: 68.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02970030
PUBCHEM-ZINC02972443