MMsINC Database Search


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MMsINC code: MMs02085739

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20FN3O2/c1-27-18-10-8-17(9-11-18)23-21(26)25-14-13-24-12-2-3-19(24)20(25)15-4-6-16(22)7-5-15/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9396 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -3.84235	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0819783	Sterimol/B1: 3.84831	Sterimol/B2: 3.91877	Sterimol/B3: 5.52842
Sterimol/B4: 5.86336	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 604.765	Positive charged surface: 398.302	Negative charged surface: 206.463	Volume: 342.75
Hydrophobic surface: 556.304	Hydrophilic surface: 48.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.