MMsINC Database Search


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MMsINC code: MMs02066614

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccccc1C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H20FN3O2/c1-27-19-11-5-4-9-17(19)23-21(26)25-14-13-24-12-6-10-18(24)20(25)15-7-2-3-8-16(15)22/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)=98.4787 kcal/mol

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

Topological Properties
Globularity: 0.107032	Sterimol/B1: 2.97847	Sterimol/B2: 3.46872	Sterimol/B3: 4.4954
Sterimol/B4: 8.56835	Sterimol/L: 14.5679

Surface and Volume Properties
Accessible surface: 598.62	Positive charged surface: 396.01	Negative charged surface: 202.611	Volume: 340.875
Hydrophobic surface: 560.324	Hydrophilic surface: 38.296

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.