MMsINC Database Search


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MMsINC code: MMs01046755

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C16H15ClN2O3/c1-21-14-5-3-2-4-12(14)18-16(20)19-8-9-22-15-7-6-11(17)10-13(15)19/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.826 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.12995	SlogP: 3.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0365632	Sterimol/B1: 2.32915	Sterimol/B2: 3.11609	Sterimol/B3: 4.16188
Sterimol/B4: 7.66406	Sterimol/L: 14.5053

Surface and Volume Properties
Accessible surface: 536.642	Positive charged surface: 333.174	Negative charged surface: 203.468	Volume: 282.875
Hydrophobic surface: 497.549	Hydrophilic surface: 39.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.