MMsINC Database Search


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MMsINC code: MMs01256316

Type: Neutral
Formula: C₂₀H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CCOc2ccccc2C)C1=O)CC

InChI:

InChI=1/C20H21FN2O3/c1-3-20(15-8-10-16(21)11-9-15)18(24)23(19(25)22-20)12-13-26-17-7-5-4-6-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0994 kcal/mol

Physical Properties
Molecular Weight: 356.397 g/mol	logS: -4.63154	SlogP: 3.68172	Reactive groups: 0

Topological Properties
Globularity: 0.128435	Sterimol/B1: 2.38702	Sterimol/B2: 2.67402	Sterimol/B3: 5.8837
Sterimol/B4: 5.9247	Sterimol/L: 17.5665

Surface and Volume Properties
Accessible surface: 579.374	Positive charged surface: 331.751	Negative charged surface: 247.622	Volume: 334.875
Hydrophobic surface: 496.306	Hydrophilic surface: 83.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.