MMsINC Database Search


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MMsINC code: MMs02691192

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)14-15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.437 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.09137	SlogP: 3.23127	Reactive groups: 0

Topological Properties
Globularity: 0.0734774	Sterimol/B1: 3.03512	Sterimol/B2: 3.20961	Sterimol/B3: 4.57618
Sterimol/B4: 4.77433	Sterimol/L: 18.7299

Surface and Volume Properties
Accessible surface: 563.718	Positive charged surface: 326.862	Negative charged surface: 236.855	Volume: 302.5
Hydrophobic surface: 526.105	Hydrophilic surface: 37.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.