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ENAMINE-ZINC06566398

 MMsINC code: MMs01675433
Type: Neutral
Formula: C23H34N4O3+2
SMILES:   O=C(Nc1ccc(cc1[N+](=O)[O-])C)C([NH2+]CC[NH+](C(C)C)C(C)C)c1c
cccc1
InChI:   InChI=1/C23H32N4O3/c1-16(2)26(17(3)4)14-13-24-22(19-9-7-6-8-10-19)23(28)25-20-12-11-18(5)15-21(20)27(29)30/h6-12,15-17,22,24H,13-14H2,1-5H3,(H,25,28)/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -5.54391  SlogP: 1.94362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853395  Sterimol/B1: 2.31909  Sterimol/B2: 4.0818  Sterimol/B3: 5.0941
  Sterimol/B4: 9.50752  Sterimol/L: 19.5454 
 
 Surface and Volume Properties
  Accessible surface: 730.992  Positive charged surface: 456.129  Negative charged surface: 274.862  Volume: 428.375
  Hydrophobic surface: 556.305  Hydrophilic surface: 174.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01675434
ENAMINE-ZINC06566398


MMs01675435
ENAMINE-ZINC06566398