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PUBCHEM-ZINC06174097

 MMsINC code: MMs03580264
Type: Ionized
Formula: C23H31N5O+2
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CC[NH+](CC1)C)c1cc(ccc1)C
InChI:   InChI=1/C23H29N5O/c1-17-5-4-6-18(15-17)23(29)24-19-7-8-21-20(16-19)25-22(27(21)3)9-10-28-13-11-26(2)12-14-28/h4-8,15-16H,9-14H2,1-3H3,(H,24,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -3.90519  SlogP: 1.28509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232885  Sterimol/B1: 2.37648  Sterimol/B2: 2.748  Sterimol/B3: 4.1663
  Sterimol/B4: 8.33887  Sterimol/L: 22.9834 
 
 Surface and Volume Properties
  Accessible surface: 729.331  Positive charged surface: 565.352  Negative charged surface: 163.979  Volume: 410.875
  Hydrophobic surface: 582.292  Hydrophilic surface: 147.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03580263
PUBCHEM-ZINC06174097