MMsINC Database Search


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MMsINC code: MMs01746446

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1cc(NC(=O)N2CCCCC2c2cccnc2)ccc1

InChI:

InChI=1/C17H18ClN3O/c18-14-6-3-7-15(11-14)20-17(22)21-10-2-1-8-16(21)13-5-4-9-19-12-13/h3-7,9,11-12,16H,1-2,8,10H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3491 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.3204	SlogP: 4.5896	Reactive groups: 0

Topological Properties
Globularity: 0.100301	Sterimol/B1: 3.15056	Sterimol/B2: 3.80756	Sterimol/B3: 3.88302
Sterimol/B4: 7.7682	Sterimol/L: 13.606

Surface and Volume Properties
Accessible surface: 529.099	Positive charged surface: 330.776	Negative charged surface: 198.323	Volume: 294.75
Hydrophobic surface: 498.278	Hydrophilic surface: 30.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.