MMsINC Database Search


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MMsINC code: MMs00699056

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₄O₂

SMILES:

Clc1cc(NC(=O)NCCCNC(=O)Nc2cc(Cl)ccc2)ccc1

InChI:

InChI=1/C17H18Cl2N4O2/c18-12-4-1-6-14(10-12)22-16(24)20-8-3-9-21-17(25)23-15-7-2-5-13(19)11-15/h1-2,4-7,10-11H,3,8-9H2,(H2,20,22,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7083 kcal/mol

Physical Properties
Molecular Weight: 381.263 g/mol	logS: -4.93619	SlogP: 4.3267	Reactive groups: 0

Topological Properties
Globularity: 0.0158874	Sterimol/B1: 2.38513	Sterimol/B2: 2.58241	Sterimol/B3: 4.27801
Sterimol/B4: 4.68843	Sterimol/L: 23.5188

Surface and Volume Properties
Accessible surface: 660.964	Positive charged surface: 351.394	Negative charged surface: 309.57	Volume: 338.125
Hydrophobic surface: 531.187	Hydrophilic surface: 129.777

Pharmacophoric Properties
Hydrogen bond donors: 4	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.