MMsINC Database Search


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MMsINC code: MMs02855799

Type: Neutral
Formula: C₁₈H₂₀ClNO

SMILES:

Clc1ccc(cc1)CCC(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C18H20ClNO/c1-2-17(15-6-4-3-5-7-15)20-18(21)13-10-14-8-11-16(19)12-9-14/h3-9,11-12,17H,2,10,13H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7379 kcal/mol

Physical Properties
Molecular Weight: 301.817 g/mol	logS: -4.50557	SlogP: 4.63557	Reactive groups: 0

Topological Properties
Globularity: 0.0728505	Sterimol/B1: 2.3742	Sterimol/B2: 3.38284	Sterimol/B3: 3.61094
Sterimol/B4: 7.36577	Sterimol/L: 17.5907

Surface and Volume Properties
Accessible surface: 569.987	Positive charged surface: 312.067	Negative charged surface: 257.919	Volume: 301.125
Hydrophobic surface: 526.042	Hydrophilic surface: 43.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.