MMsINC Database Search


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MMsINC code: MMs02119052

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C(Nc1ccc(nc1)N1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N4O/c1-14-3-5-15(6-4-14)18(23)20-16-7-8-17(19-13-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4872 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -2.83166	SlogP: 0.97702	Reactive groups: 0

Topological Properties
Globularity: 0.028766	Sterimol/B1: 2.84882	Sterimol/B2: 3.10852	Sterimol/B3: 3.85826
Sterimol/B4: 4.94349	Sterimol/L: 19.892

Surface and Volume Properties
Accessible surface: 594.949	Positive charged surface: 451.498	Negative charged surface: 143.451	Volume: 322.875
Hydrophobic surface: 483.842	Hydrophilic surface: 111.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02119051
KEYORGANICS-ZINC04050824