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PUBCHEM-ZINC01841578

 MMsINC code: MMs02821782
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCCN1CC2[NH+](Cc3[nH]c4c(c3C2)cccc4)CC1)c1ccccc1
InChI:   InChI=1/C23H26N4O/c28-23(17-6-2-1-3-7-17)24-10-11-26-12-13-27-16-22-20(14-18(27)15-26)19-8-4-5-9-21(19)25-22/h1-9,18,25H,10-16H2,(H,24,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -3.84583  SlogP: 1.48947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255699  Sterimol/B1: 2.92375  Sterimol/B2: 3.72761  Sterimol/B3: 4.09318
  Sterimol/B4: 6.40868  Sterimol/L: 22.0454 
 
 Surface and Volume Properties
  Accessible surface: 679.577  Positive charged surface: 468.775  Negative charged surface: 204.777  Volume: 383.875
  Hydrophobic surface: 582.187  Hydrophilic surface: 97.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02821781
PUBCHEM-ZINC01841578