MMsINC Database Search


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MMsINC code: MMs00978849

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C18H16ClFN2O/c19-13-3-1-4-15(11-13)22-17(12-6-8-14(20)9-7-12)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3894 kcal/mol

Physical Properties
Molecular Weight: 330.79 g/mol	logS: -4.75799	SlogP: 4.0844	Reactive groups: 0

Topological Properties
Globularity: 0.191546	Sterimol/B1: 2.41791	Sterimol/B2: 3.47646	Sterimol/B3: 4.29685
Sterimol/B4: 8.89897	Sterimol/L: 12.8283

Surface and Volume Properties
Accessible surface: 507.532	Positive charged surface: 272.89	Negative charged surface: 234.642	Volume: 293.5
Hydrophobic surface: 470.955	Hydrophilic surface: 36.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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.