MMsINC Database Search


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MMsINC code: MMs01979532

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C20H20FN3O2/c1-11-5-4-6-16(12(11)2)23-19(25)17-13(3)22-20(26)24-18(17)14-7-9-15(21)10-8-14/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4726 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.03519	SlogP: 3.80464	Reactive groups: 0

Topological Properties
Globularity: 0.214509	Sterimol/B1: 3.2889	Sterimol/B2: 5.23175	Sterimol/B3: 5.7953
Sterimol/B4: 6.33872	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 580.52	Positive charged surface: 316.663	Negative charged surface: 263.857	Volume: 331.375
Hydrophobic surface: 468.119	Hydrophilic surface: 112.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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.