MMsINC Database Search


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MMsINC code: MMs02305393

Type: Neutral
Formula: C₂₀H₂₄ClNO

SMILES:

Clc1ccccc1CCCN1CCC(O)(CC1)c1ccccc1

InChI:

InChI=1/C20H24ClNO/c21-19-11-5-4-7-17(19)8-6-14-22-15-12-20(23,13-16-22)18-9-2-1-3-10-18/h1-5,7,9-11,23H,6,8,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5309 kcal/mol

Physical Properties
Molecular Weight: 329.871 g/mol	logS: -4.3716	SlogP: 4.56767	Reactive groups: 0

Topological Properties
Globularity: 0.0860984	Sterimol/B1: 2.8721	Sterimol/B2: 3.38866	Sterimol/B3: 5.37832
Sterimol/B4: 5.77392	Sterimol/L: 17.8275

Surface and Volume Properties
Accessible surface: 594.588	Positive charged surface: 357.465	Negative charged surface: 237.123	Volume: 333.25
Hydrophobic surface: 566.708	Hydrophilic surface: 27.88

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

MMs02305394
NCID-ZINC01669266