MMsINC Database Search


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MMsINC code: MMs00077287

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H18ClFN2O/c19-16-5-1-14(2-6-16)13-21-9-11-22(12-10-21)18(23)15-3-7-17(20)8-4-15/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6863 kcal/mol

Physical Properties
Molecular Weight: 332.806 g/mol	logS: -4.26892	SlogP: 3.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0853885	Sterimol/B1: 2.69382	Sterimol/B2: 4.03659	Sterimol/B3: 4.73913
Sterimol/B4: 5.70826	Sterimol/L: 15.5605

Surface and Volume Properties
Accessible surface: 565.741	Positive charged surface: 313.549	Negative charged surface: 252.192	Volume: 306.125
Hydrophobic surface: 526.48	Hydrophilic surface: 39.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00077288
ASINEX-ZINC00115784