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PUBCHEM-ZINC02905179

 MMsINC code: MMs02957018
Type: Ionized
Formula: C28H30N4+2
SMILES:   [NH+]1(CC[NH+](CC1)CC#CCn1c2c(nc1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H28N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-23-29-26-15-7-8-16-27(26)32/h1-8,11-16,23,28H,17-22H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -6.05847  SlogP: 1.97461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164969  Sterimol/B1: 2.21544  Sterimol/B2: 3.93175  Sterimol/B3: 6.46682
  Sterimol/B4: 9.35711  Sterimol/L: 17.5425 
 
 Surface and Volume Properties
  Accessible surface: 773.6  Positive charged surface: 506.483  Negative charged surface: 267.116  Volume: 450.5
  Hydrophobic surface: 670.786  Hydrophilic surface: 102.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02957017
PUBCHEM-ZINC02905179