MMsINC Database Search


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MMsINC code: MMs02644088

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccccc1CN1CCN(CC1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.958 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -3.97394	SlogP: 3.5644	Reactive groups: 0

Topological Properties
Globularity: 0.100654	Sterimol/B1: 2.40952	Sterimol/B2: 3.58624	Sterimol/B3: 3.74845
Sterimol/B4: 7.09565	Sterimol/L: 14.5565

Surface and Volume Properties
Accessible surface: 548.41	Positive charged surface: 325.832	Negative charged surface: 222.578	Volume: 303.5
Hydrophobic surface: 508.617	Hydrophilic surface: 39.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02644089
PUBCHEM-ZINC00239160