MMsINC Database Search


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MMsINC code: MMs02543940

Type: Ionized
Formula: C₁₈H₂₀FN₄+

SMILES:

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

InChI:

InChI=1/C18H19FN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2988 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -3.22164	SlogP: 1.8321	Reactive groups: 0

Topological Properties
Globularity: 0.139581	Sterimol/B1: 3.11122	Sterimol/B2: 3.87636	Sterimol/B3: 4.06435
Sterimol/B4: 8.11576	Sterimol/L: 13.2341

Surface and Volume Properties
Accessible surface: 542.269	Positive charged surface: 362.092	Negative charged surface: 180.177	Volume: 307.875
Hydrophobic surface: 464.773	Hydrophilic surface: 77.496

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:

MMs02543938
OAKWOOD-ZINC02510952