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PUBCHEM-ZINC02972446

 MMsINC code: MMs02970035
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O(C)c1cc(ccc1)C(=O)NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-5-7-20(17-23)25(30)27-19-24(21-8-6-12-26-18-21)29-15-13-28(14-16-29)22-9-3-2-4-10-22/h2-12,17-18,24H,13-16,19H2,1H3,(H,27,30)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.849 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: 0.054684  Sterimol/B1: 2.55651  Sterimol/B2: 3.32251  Sterimol/B3: 4.85854
  Sterimol/B4: 9.58854  Sterimol/L: 20.7037 
 
 Surface and Volume Properties
  Accessible surface: 714.294  Positive charged surface: 514.391  Negative charged surface: 199.903  Volume: 427.5
  Hydrophobic surface: 625.665  Hydrophilic surface: 88.629
 
 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:


MMs02970034
PUBCHEM-ZINC02972446