MMsINC Database Search


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MMsINC code: MMs01682988

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(OCCN(C(=O)c2ccc(cc2)C#N)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-20(10-11-22-16-8-6-15(18)7-9-16)17(21)14-4-2-13(12-19)3-5-14/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5825 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.35496	SlogP: 3.36268	Reactive groups: 0

Topological Properties
Globularity: 0.0648484	Sterimol/B1: 2.45833	Sterimol/B2: 2.7674	Sterimol/B3: 4.52265
Sterimol/B4: 6.85905	Sterimol/L: 17.5282

Surface and Volume Properties
Accessible surface: 549.735	Positive charged surface: 298.024	Negative charged surface: 251.711	Volume: 293.75
Hydrophobic surface: 447.833	Hydrophilic surface: 101.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.