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IBS-ZINC01905663

 MMsINC code: MMs01780452
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C25H30N4O/c1-18-6-5-9-24(19(18)2)28-14-12-27(13-15-28)17-25(30)29-11-10-23-21(16-29)20-7-3-4-8-22(20)26-23/h3-9,26H,10-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -4.43019  SlogP: 2.34091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448107  Sterimol/B1: 2.49305  Sterimol/B2: 3.77055  Sterimol/B3: 5.18154
  Sterimol/B4: 5.43335  Sterimol/L: 22.2551 
 
 Surface and Volume Properties
  Accessible surface: 712.748  Positive charged surface: 505.803  Negative charged surface: 201.66  Volume: 419.25
  Hydrophobic surface: 625.437  Hydrophilic surface: 87.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01780451
IBS-ZINC01905663