MMsINC Database Search


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MMsINC code: MMs00592706

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(ccc1)CCNC(=O)CCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4171 kcal/mol

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

Topological Properties
Globularity: 0.0263836	Sterimol/B1: 2.60274	Sterimol/B2: 3.9401	Sterimol/B3: 4.10768
Sterimol/B4: 4.88041	Sterimol/L: 20.7584

Surface and Volume Properties
Accessible surface: 614.914	Positive charged surface: 371.246	Negative charged surface: 243.667	Volume: 310.875
Hydrophobic surface: 553.329	Hydrophilic surface: 61.585

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.