MMsINC Database Search


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MMsINC code: MMs02773984

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O

SMILES:

Clc1c(NC(=O)Nc2ccc(N(CC)CC)cc2)cccc1Cl

InChI:

InChI=1/C17H19Cl2N3O/c1-3-22(4-2)13-10-8-12(9-11-13)20-17(23)21-15-7-5-6-14(18)16(15)19/h5-11H,3-4H2,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.128 kcal/mol

Physical Properties
Molecular Weight: 352.265 g/mol	logS: -5.30246	SlogP: 5.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0311717	Sterimol/B1: 2.8509	Sterimol/B2: 3.00728	Sterimol/B3: 3.29467
Sterimol/B4: 6.57917	Sterimol/L: 18.4749

Surface and Volume Properties
Accessible surface: 599.948	Positive charged surface: 326.444	Negative charged surface: 273.504	Volume: 323.75
Hydrophobic surface: 488.814	Hydrophilic surface: 111.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.