MMsINC Database Search


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MMsINC code: MMs02643931

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H20Cl2N2/c19-17-7-6-16(12-18(17)20)14-22-10-8-21(9-11-22)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4463 kcal/mol

Physical Properties
Molecular Weight: 335.278 g/mol	logS: -4.53954	SlogP: 4.844	Reactive groups: 0

Topological Properties
Globularity: 0.0903158	Sterimol/B1: 3.11502	Sterimol/B2: 3.24725	Sterimol/B3: 4.63191
Sterimol/B4: 6.80271	Sterimol/L: 15.9582

Surface and Volume Properties
Accessible surface: 585.143	Positive charged surface: 332.954	Negative charged surface: 252.19	Volume: 318.75
Hydrophobic surface: 571.314	Hydrophilic surface: 13.829

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

MMs02643932
PUBCHEM-ZINC00238492