MMsINC Database Search


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MMsINC code: MMs03291020

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂

SMILES:

Clc1c2-c(c(nn(CC)c2-c2ccccc2)-c2ccccc2)c(Cl)c1

InChI:

InChI=1/C21H16Cl2N2/c1-2-25-21(15-11-7-4-8-12-15)19-17(23)13-16(22)18(19)20(24-25)14-9-5-3-6-10-14/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.633 kcal/mol

Physical Properties
Molecular Weight: 367.279 g/mol	logS: -8.17896	SlogP: 6.915	Reactive groups: 0

Topological Properties
Globularity: 0.0798926	Sterimol/B1: 2.11216	Sterimol/B2: 2.39533	Sterimol/B3: 4.97505
Sterimol/B4: 8.46017	Sterimol/L: 16.4027

Surface and Volume Properties
Accessible surface: 574.767	Positive charged surface: 294.624	Negative charged surface: 267.557	Volume: 341.25
Hydrophobic surface: 544.15	Hydrophilic surface: 30.617

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.