MMsINC Database Search


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MMsINC code: MMs01151152

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)C1N(CCC1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C21H20FN3O2/c1-2-14-5-7-16(8-6-14)21(26)25-13-3-4-18(25)20-23-19(24-27-20)15-9-11-17(22)12-10-15/h5-12,18H,2-4,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.171 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -6.82827	SlogP: 4.51087	Reactive groups: 0

Topological Properties
Globularity: 0.0401056	Sterimol/B1: 2.8019	Sterimol/B2: 2.86563	Sterimol/B3: 4.20481
Sterimol/B4: 7.73836	Sterimol/L: 19.541

Surface and Volume Properties
Accessible surface: 636.601	Positive charged surface: 371.883	Negative charged surface: 264.718	Volume: 342.25
Hydrophobic surface: 548.467	Hydrophilic surface: 88.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.