MMsINC Database Search


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MMsINC code: MMs00747413

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C18H15ClN2O/c19-16-7-2-4-9-18(16)22-11-5-10-21-13-14(12-20)15-6-1-3-8-17(15)21/h1-4,6-9,13H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8029 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -4.7005	SlogP: 4.90188	Reactive groups: 0

Topological Properties
Globularity: 0.0642635	Sterimol/B1: 3.02556	Sterimol/B2: 3.80038	Sterimol/B3: 4.97315
Sterimol/B4: 7.32066	Sterimol/L: 16.8219

Surface and Volume Properties
Accessible surface: 576.296	Positive charged surface: 293.379	Negative charged surface: 277.073	Volume: 299.25
Hydrophobic surface: 482.813	Hydrophilic surface: 93.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.