MMsINC Database Search


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MMsINC code: MMs01181767

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₃

SMILES:

Clc1cc(F)ccc1CN(C(=O)c1ccncc1)Cc1cc2OCCOc2cc1

InChI:

InChI=1/C22H18ClFN2O3/c23-19-12-18(24)3-2-17(19)14-26(22(27)16-5-7-25-8-6-16)13-15-1-4-20-21(11-15)29-10-9-28-20/h1-8,11-12H,9-10,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=254.75 kcal/mol

Physical Properties
Molecular Weight: 412.848 g/mol	logS: -4.98155	SlogP: 5.0207	Reactive groups: 0

Topological Properties
Globularity: 0.122706	Sterimol/B1: 2.35808	Sterimol/B2: 5.1332	Sterimol/B3: 5.84552
Sterimol/B4: 6.86409	Sterimol/L: 16.8823

Surface and Volume Properties
Accessible surface: 611.577	Positive charged surface: 376.272	Negative charged surface: 235.306	Volume: 359.625
Hydrophobic surface: 546.139	Hydrophilic surface: 65.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.