MMsINC Database Search


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MMsINC code: MMs03181875

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)N2CCC(NC(=O)c3occc3)CC2)cc1

InChI:

InChI=1/C17H18ClN3O3/c18-12-3-5-13(6-4-12)20-17(23)21-9-7-14(8-10-21)19-16(22)15-2-1-11-24-15/h1-6,11,14H,7-10H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8354 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -4.30091	SlogP: 3.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0669557	Sterimol/B1: 2.98789	Sterimol/B2: 3.34906	Sterimol/B3: 4.40968
Sterimol/B4: 5.34596	Sterimol/L: 20.4045

Surface and Volume Properties
Accessible surface: 606.072	Positive charged surface: 333.582	Negative charged surface: 272.491	Volume: 316.125
Hydrophobic surface: 518.473	Hydrophilic surface: 87.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.