MMsINC Database Search


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MMsINC code: MMs01046817

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1ccccc1F

InChI:

InChI=1/C17H16ClFN2O2/c1-2-12-10-21(15-9-11(18)7-8-16(15)23-12)17(22)20-14-6-4-3-5-13(14)19/h3-9,12H,2,10H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3298 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -4.90353	SlogP: 4.6886	Reactive groups: 0

Topological Properties
Globularity: 0.0238834	Sterimol/B1: 2.41488	Sterimol/B2: 2.53879	Sterimol/B3: 3.75075
Sterimol/B4: 10.0889	Sterimol/L: 14.8347

Surface and Volume Properties
Accessible surface: 551.326	Positive charged surface: 298.56	Negative charged surface: 252.766	Volume: 295.375
Hydrophobic surface: 501.404	Hydrophilic surface: 49.922

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

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.