MMsINC Database Search


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MMsINC code: MMs00908939

Type: Neutral
Formula: C₂₀H₂₄FN₃O₂

SMILES:

Fc1ccccc1CN1CCCN(C1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H24FN3O2/c1-2-26-18-10-8-17(9-11-18)22-20(25)24-13-5-12-23(15-24)14-16-6-3-4-7-19(16)21/h3-4,6-11H,2,5,12-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4609 kcal/mol

Physical Properties
Molecular Weight: 357.429 g/mol	logS: -3.71667	SlogP: 4.1881	Reactive groups: 0

Topological Properties
Globularity: 0.0539879	Sterimol/B1: 3.71292	Sterimol/B2: 3.73527	Sterimol/B3: 5.07452
Sterimol/B4: 7.18581	Sterimol/L: 16.8085

Surface and Volume Properties
Accessible surface: 637.722	Positive charged surface: 431.572	Negative charged surface: 206.151	Volume: 347.5
Hydrophobic surface: 563.51	Hydrophilic surface: 74.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.