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NIH-ZINC04111544

 MMsINC code: MMs02532382
Type: Ionized
Formula: C27H36N4O2+2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CC[NH+](CC1
)CC
InChI:   InChI=1/C27H34N4O2/c1-3-30-16-18-31(19-17-30)15-7-14-28-27(32)24-20-26(29-25-9-6-5-8-23(24)25)21-10-12-22(13-11-21)33-4-2/h5-6,8-13,20H,3-4,7,14-19H2,1-2H3,(H,28,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.611 g/mol  logS: -5.31714  SlogP: 1.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275599  Sterimol/B1: 2.39207  Sterimol/B2: 4.28157  Sterimol/B3: 4.84999
  Sterimol/B4: 12.1258  Sterimol/L: 19.7955 
 
 Surface and Volume Properties
  Accessible surface: 833.198  Positive charged surface: 606.874  Negative charged surface: 217.225  Volume: 467.375
  Hydrophobic surface: 675.127  Hydrophilic surface: 158.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02532381
NIH-ZINC04111544