MMsINC Database Search


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MMsINC code: MMs00833609

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O

SMILES:

Clc1ccccc1CN1CCN(CC1)C(=O)c1cc(Cl)ccc1

InChI:

InChI=1/C18H18Cl2N2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9133 kcal/mol

Physical Properties
Molecular Weight: 349.261 g/mol	logS: -4.70823	SlogP: 4.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0686778	Sterimol/B1: 3.05264	Sterimol/B2: 3.34637	Sterimol/B3: 3.86157
Sterimol/B4: 6.02847	Sterimol/L: 16.8474

Surface and Volume Properties
Accessible surface: 568.788	Positive charged surface: 300.26	Negative charged surface: 268.527	Volume: 320
Hydrophobic surface: 529.767	Hydrophilic surface: 39.021

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

MMs00833610
CHEMDIV-ZINC00115796