MMsINC Database Search


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MMsINC code: MMs00729559

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClN3O/c18-13-6-8-14(9-7-13)20-17(22)15-5-4-10-19-16(15)21-11-2-1-3-12-21/h4-10H,1-3,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.317 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.82384	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.0861686	Sterimol/B1: 2.55194	Sterimol/B2: 3.2642	Sterimol/B3: 4.00612
Sterimol/B4: 8.97627	Sterimol/L: 14.5978

Surface and Volume Properties
Accessible surface: 553.059	Positive charged surface: 346.775	Negative charged surface: 206.284	Volume: 297.875
Hydrophobic surface: 516.19	Hydrophilic surface: 36.869

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.