MMsINC Database Search


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MMsINC code: MMs01710825

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCC2)ccc1C#N

InChI:

InChI=1/C17H18ClN3O2/c18-15-8-13(6-5-11(15)9-19)20-17(23)12-7-16(22)21(10-12)14-3-1-2-4-14/h5-6,8,12,14H,1-4,7,10H2,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7189 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -3.48193	SlogP: 2.94128	Reactive groups: 0

Topological Properties
Globularity: 0.0796399	Sterimol/B1: 3.35565	Sterimol/B2: 3.9487	Sterimol/B3: 3.97771
Sterimol/B4: 6.27363	Sterimol/L: 16.2818

Surface and Volume Properties
Accessible surface: 566.568	Positive charged surface: 321.428	Negative charged surface: 245.14	Volume: 306.375
Hydrophobic surface: 427.842	Hydrophilic surface: 138.726

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: no related molecules available.