MMsINC Database Search


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MMsINC code: MMs00901211

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6432 kcal/mol

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

Topological Properties
Globularity: 0.0411596	Sterimol/B1: 2.17862	Sterimol/B2: 2.57097	Sterimol/B3: 4.45099
Sterimol/B4: 6.96896	Sterimol/L: 18.4264

Surface and Volume Properties
Accessible surface: 604.576	Positive charged surface: 306.386	Negative charged surface: 298.19	Volume: 327.125
Hydrophobic surface: 521.571	Hydrophilic surface: 83.005

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.