MMsINC Database Search


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MMsINC code: MMs02853359

Type: Neutral
Formula: C₁₈H₂₂ClNO

SMILES:

Clc1ccc(cc1)C(O)CCN(CCc1ccccc1)C

InChI:

InChI=1/C18H22ClNO/c1-20(13-11-15-5-3-2-4-6-15)14-12-18(21)16-7-9-17(19)10-8-16/h2-10,18,21H,11-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7107 kcal/mol

Physical Properties
Molecular Weight: 303.833 g/mol	logS: -3.81922	SlogP: 4.03347	Reactive groups: 0

Topological Properties
Globularity: 0.0415746	Sterimol/B1: 2.19838	Sterimol/B2: 2.5396	Sterimol/B3: 4.75238
Sterimol/B4: 5.8355	Sterimol/L: 19.7116

Surface and Volume Properties
Accessible surface: 585.131	Positive charged surface: 340.863	Negative charged surface: 244.267	Volume: 310.25
Hydrophobic surface: 548.192	Hydrophilic surface: 36.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02853360
PUBCHEM-ZINC02017626