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PUBCHEM-ZINC06174097

 MMsINC code: MMs03580263
Type: Neutral
Formula: C23H30N5O+
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCN(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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -3.92958  SlogP: 2.70219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245162  Sterimol/B1: 2.16913  Sterimol/B2: 3.20832  Sterimol/B3: 3.88762
  Sterimol/B4: 9.14076  Sterimol/L: 21.992 
 
 Surface and Volume Properties
  Accessible surface: 720.839  Positive charged surface: 551.432  Negative charged surface: 169.407  Volume: 402.375
  Hydrophobic surface: 616.518  Hydrophilic surface: 104.321
 
 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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Ions/Tautomers related molecules


MMs03580264
PUBCHEM-ZINC06174097