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MMsINC code: MMs01850807

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)cnc1NC(=O)CC1N(CCc2c1cccc2)C

InChI:

InChI=1/C17H17Cl2N3O/c1-22-7-6-11-4-2-3-5-13(11)15(22)9-16(23)21-17-14(19)8-12(18)10-20-17/h2-5,8,10,15H,6-7,9H2,1H3,(H,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7488 kcal/mol

Physical Properties
Molecular Weight: 350.249 g/mol	logS: -3.84025	SlogP: 4.04167	Reactive groups: 0

Topological Properties
Globularity: 0.240434	Sterimol/B1: 1.969	Sterimol/B2: 3.90044	Sterimol/B3: 4.61472
Sterimol/B4: 8.8265	Sterimol/L: 13.5368

Surface and Volume Properties
Accessible surface: 566.568	Positive charged surface: 330.711	Negative charged surface: 235.857	Volume: 312
Hydrophobic surface: 536.676	Hydrophilic surface: 29.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01850808
IBS-ZINC02397775