MMsINC Database Search


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MMsINC code: MMs02066743

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C21H20FN3O2/c1-27-16-10-8-15(9-11-16)20-19-7-4-12-24(19)13-14-25(20)21(26)23-18-6-3-2-5-17(18)22/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2866 kcal/mol

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

Topological Properties
Globularity: 0.154506	Sterimol/B1: 2.1696	Sterimol/B2: 3.53523	Sterimol/B3: 4.70726
Sterimol/B4: 11.0912	Sterimol/L: 14.7409

Surface and Volume Properties
Accessible surface: 605.574	Positive charged surface: 381.886	Negative charged surface: 223.688	Volume: 344.75
Hydrophobic surface: 544.633	Hydrophilic surface: 60.941

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.