MMsINC Database Search


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MMsINC code: MMs02142356

Type: Tautomer
Formula: C₂₀H₂₂FN₃

SMILES:

Fc1ccc(N2CCN(CC2)Cc2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C20H22FN3/c1-15-19(18-4-2-3-5-20(18)22-15)14-23-10-12-24(13-11-23)17-8-6-16(21)7-9-17/h2-9,22H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.954 kcal/mol

Physical Properties
Molecular Weight: 323.415 g/mol	logS: -4.02519	SlogP: 4.20402	Reactive groups: 0

Topological Properties
Globularity: 0.122188	Sterimol/B1: 2.12491	Sterimol/B2: 3.83212	Sterimol/B3: 4.21315
Sterimol/B4: 8.13168	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 573.776	Positive charged surface: 360.758	Negative charged surface: 208.299	Volume: 323.5
Hydrophobic surface: 530.562	Hydrophilic surface: 43.214

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

MMs02142355
MAYBRIDGE-ZINC00153292