MMsINC Database Search


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MMsINC code: MMs01613061

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C18H20ClNO2/c1-22-17-9-4-14(5-10-17)6-11-18(21)20-13-12-15-2-7-16(19)8-3-15/h2-5,7-10H,6,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4934 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.08844	SlogP: 3.64004	Reactive groups: 0

Topological Properties
Globularity: 0.0262959	Sterimol/B1: 2.64918	Sterimol/B2: 2.88226	Sterimol/B3: 4.07009
Sterimol/B4: 4.88539	Sterimol/L: 21.9414

Surface and Volume Properties
Accessible surface: 615.081	Positive charged surface: 371.604	Negative charged surface: 243.477	Volume: 311
Hydrophobic surface: 553.497	Hydrophilic surface: 61.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.