MMsINC Database Search


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MMsINC code: MMs00397574

Type: Tautomer
Formula: C₁₈H₁₉FN₄

SMILES:

Fc1ccc(cc1)CN1CCC(n2nnc3c2cccc3)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1309 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -3.56382	SlogP: 3.7694	Reactive groups: 0

Topological Properties
Globularity: 0.0906246	Sterimol/B1: 3.28961	Sterimol/B2: 3.47139	Sterimol/B3: 4.36671
Sterimol/B4: 5.10429	Sterimol/L: 17.2125

Surface and Volume Properties
Accessible surface: 558.054	Positive charged surface: 326.466	Negative charged surface: 231.589	Volume: 300.75
Hydrophobic surface: 498.191	Hydrophilic surface: 59.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

MMs00397573
ASINEX-ZINC04895163