MMsINC Database Search


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MMsINC code: MMs03451283

Type: Neutral
Formula: C₂₀H₂₅ClN₂

SMILES:

Clc1ccc(cc1)CNCC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H25ClN2/c21-20-8-6-17(7-9-20)14-22-15-18-10-12-23(13-11-18)16-19-4-2-1-3-5-19/h1-9,18,22H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3528 kcal/mol

Physical Properties
Molecular Weight: 328.887 g/mol	logS: -4.15417	SlogP: 4.8746	Reactive groups: 0

Topological Properties
Globularity: 0.064237	Sterimol/B1: 2.50192	Sterimol/B2: 3.05738	Sterimol/B3: 3.93649
Sterimol/B4: 7.75904	Sterimol/L: 17.8706

Surface and Volume Properties
Accessible surface: 624.66	Positive charged surface: 394.138	Negative charged surface: 230.522	Volume: 340.75
Hydrophobic surface: 602.053	Hydrophilic surface: 22.607

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

MMs03451284
PUBCHEM-ZINC05933384