MMsINC Database Search


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MMsINC code: MMs00888934

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Nc2ccc(OCC)cc2)ccc1Cl

InChI:

InChI=1/C19H21Cl2N3O2/c1-2-26-16-6-3-14(4-7-16)22-19(25)24-11-9-23(10-12-24)15-5-8-17(20)18(21)13-15/h3-8,13H,2,9-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.428 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -5.03896	SlogP: 4.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0304153	Sterimol/B1: 3.41884	Sterimol/B2: 4.30325	Sterimol/B3: 4.6544
Sterimol/B4: 5.06639	Sterimol/L: 21.6141

Surface and Volume Properties
Accessible surface: 653.742	Positive charged surface: 377.211	Negative charged surface: 276.531	Volume: 356.125
Hydrophobic surface: 576.707	Hydrophilic surface: 77.035

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: no related molecules available.