MMsINC Database Search


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MMsINC code: MMs00901210

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC(C)c2ccccc2)ccc1F

InChI:

InChI=1/C19H18ClFN2O2/c1-12(13-5-3-2-4-6-13)22-19(25)14-9-18(24)23(11-14)15-7-8-17(21)16(20)10-15/h2-8,10,12,14H,9,11H2,1H3,(H,22,25)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4125 kcal/mol

Physical Properties
Molecular Weight: 360.816 g/mol	logS: -4.56517	SlogP: 3.8049	Reactive groups: 0

Topological Properties
Globularity: 0.0474306	Sterimol/B1: 1.969	Sterimol/B2: 3.2658	Sterimol/B3: 4.83673
Sterimol/B4: 5.35835	Sterimol/L: 18.7995

Surface and Volume Properties
Accessible surface: 605.268	Positive charged surface: 305.604	Negative charged surface: 299.664	Volume: 327.75
Hydrophobic surface: 518.94	Hydrophilic surface: 86.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.