MMsINC Database Search


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MMsINC code: MMs02547412

Type: Ionized
Formula: C₁₉H₂₂FN₄+

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1CN1CC[NH2+]CC1

InChI:

InChI=1/C19H21FN4/c1-14-6-9-24-17(13-23-10-7-21-8-11-23)19(22-18(24)12-14)15-2-4-16(20)5-3-15/h2-6,9,12,21H,7-8,10-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1783 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -3.55204	SlogP: 2.2222	Reactive groups: 0

Topological Properties
Globularity: 0.103253	Sterimol/B1: 3.10625	Sterimol/B2: 3.94625	Sterimol/B3: 5.0474
Sterimol/B4: 7.29129	Sterimol/L: 14.0286

Surface and Volume Properties
Accessible surface: 570.872	Positive charged surface: 391.969	Negative charged surface: 178.903	Volume: 324.5
Hydrophobic surface: 492.799	Hydrophilic surface: 78.073

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02547410
OAKWOOD-ZINC02599636