MMsINC Database Search


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MMsINC code: MMs00783440

Type: Ionized
Formula: C₁₉H₂₁ClFN₂O₂+

SMILES:

Clc1cccc(F)c1C(=O)N1CC[NH+](CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C19H20ClFN2O2/c1-25-15-5-2-4-14(12-15)13-22-8-10-23(11-9-22)19(24)18-16(20)6-3-7-17(18)21/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3462 kcal/mol

Physical Properties
Molecular Weight: 363.84 g/mol	logS: -4.29491	SlogP: 2.295	Reactive groups: 0

Topological Properties
Globularity: 0.0892206	Sterimol/B1: 2.43854	Sterimol/B2: 3.78792	Sterimol/B3: 4.3478
Sterimol/B4: 8.37285	Sterimol/L: 15.3112

Surface and Volume Properties
Accessible surface: 608.487	Positive charged surface: 383.003	Negative charged surface: 225.484	Volume: 340.625
Hydrophobic surface: 549.035	Hydrophilic surface: 59.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00783439
CHEMBRIDGE-ZINC04749883