MMsINC Database Search


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MMsINC code: MMs00999619

Type: Neutral
Formula: C₂₂H₁₆ClFN₂O₂

SMILES:

Clc1cc(F)ccc1NC(=O)CN1c2c(cc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H16ClFN2O2/c1-13-6-9-20-16(10-13)22(28)15-4-2-3-5-19(15)26(20)12-21(27)25-18-8-7-14(24)11-17(18)23/h2-11H,12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.294 kcal/mol

Physical Properties
Molecular Weight: 394.833 g/mol	logS: -7.06308	SlogP: 5.10872	Reactive groups: 0

Topological Properties
Globularity: 0.0920001	Sterimol/B1: 2.29624	Sterimol/B2: 3.6663	Sterimol/B3: 4.36003
Sterimol/B4: 10.5743	Sterimol/L: 15.5597

Surface and Volume Properties
Accessible surface: 617.448	Positive charged surface: 304.022	Negative charged surface: 313.426	Volume: 349.75
Hydrophobic surface: 549.765	Hydrophilic surface: 67.683

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.