MMsINC Database Search


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MMsINC code: MMs00911122

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(C(C)C)CCc2ccncc2)ccc1Cl

InChI:

InChI=1/C17H19Cl2N3O/c1-12(2)22(10-7-13-5-8-20-9-6-13)17(23)21-14-3-4-15(18)16(19)11-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2638 kcal/mol

Physical Properties
Molecular Weight: 352.265 g/mol	logS: -4.01643	SlogP: 4.87337	Reactive groups: 0

Topological Properties
Globularity: 0.0531795	Sterimol/B1: 2.28384	Sterimol/B2: 3.24197	Sterimol/B3: 4.65499
Sterimol/B4: 8.432	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 594.728	Positive charged surface: 320.471	Negative charged surface: 274.257	Volume: 324.625
Hydrophobic surface: 512.327	Hydrophilic surface: 82.401

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.