MMsINC Database Search


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MMsINC code: MMs00064927

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C15H15ClN2O2/c1-2-11-3-6-13(7-4-11)20-10-15(19)18-14-8-5-12(16)9-17-14/h3-9H,2,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2616 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.20824	SlogP: 3.31487	Reactive groups: 0

Topological Properties
Globularity: 0.0154179	Sterimol/B1: 2.0354	Sterimol/B2: 3.4719	Sterimol/B3: 3.66653
Sterimol/B4: 4.4715	Sterimol/L: 19.4843

Surface and Volume Properties
Accessible surface: 551.735	Positive charged surface: 318.66	Negative charged surface: 233.075	Volume: 270.75
Hydrophobic surface: 455.779	Hydrophilic surface: 95.956

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.