MMsINC Database Search


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MMsINC code: MMs02049217

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1cc(N2CC(NC(=O)Nc3cc(ccc3)C(=O)C)CC2=O)ccc1

InChI:

InChI=1/C19H18FN3O3/c1-12(24)13-4-2-6-15(8-13)21-19(26)22-16-10-18(25)23(11-16)17-7-3-5-14(20)9-17/h2-9,16H,10-11H2,1H3,(H2,21,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6303 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -3.95664	SlogP: 2.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0388996	Sterimol/B1: 2.7442	Sterimol/B2: 3.62421	Sterimol/B3: 4.07801
Sterimol/B4: 6.2776	Sterimol/L: 18.8718

Surface and Volume Properties
Accessible surface: 612.426	Positive charged surface: 345.713	Negative charged surface: 266.712	Volume: 324.625
Hydrophobic surface: 480.347	Hydrophilic surface: 132.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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.