MMsINC Database Search


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MMsINC code: MMs00989029

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H20FN3O/c21-16-5-7-17(8-6-16)23-9-11-24(12-10-23)20(25)13-15-14-22-19-4-2-1-3-18(15)19/h1-8,14,22H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.985 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -3.94196	SlogP: 3.19827	Reactive groups: 0

Topological Properties
Globularity: 0.0657551	Sterimol/B1: 2.49488	Sterimol/B2: 3.36095	Sterimol/B3: 3.82804
Sterimol/B4: 5.93089	Sterimol/L: 19.1232

Surface and Volume Properties
Accessible surface: 589.843	Positive charged surface: 363.319	Negative charged surface: 222.914	Volume: 324.375
Hydrophobic surface: 508.025	Hydrophilic surface: 81.818

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

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Ions/Tautomers related molecules: no related molecules available.