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COMGENEX-ZINC06663797

 MMsINC code: MMs01176933
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC)c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-2-27-15-9-14-22(27)18-28(24(29)20-12-7-4-8-13-20)17-21-16-25-26-23(21)19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3,(H,25,26)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -4.77723  SlogP: 3.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254826  Sterimol/B1: 2.48578  Sterimol/B2: 2.5994  Sterimol/B3: 6.69388
  Sterimol/B4: 9.3676  Sterimol/L: 15.2382 
 
 Surface and Volume Properties
  Accessible surface: 618.024  Positive charged surface: 404.937  Negative charged surface: 213.087  Volume: 406.875
  Hydrophobic surface: 485.165  Hydrophilic surface: 132.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01176932
COMGENEX-ZINC06663797