MMsINC Database Search


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MMsINC code: MMs00434492

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2459 kcal/mol

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

Topological Properties
Globularity: 0.0675556	Sterimol/B1: 2.65019	Sterimol/B2: 3.01365	Sterimol/B3: 4.18893
Sterimol/B4: 5.34494	Sterimol/L: 17.994

Surface and Volume Properties
Accessible surface: 564.436	Positive charged surface: 318.648	Negative charged surface: 245.787	Volume: 307.375
Hydrophobic surface: 525.534	Hydrophilic surface: 38.902

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

MMs00434493
ASINEX-ZINC05007138