MMsINC Database Search


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MMsINC code: MMs00250881

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1cc(Nc2ncccc2C(=O)N2CCCCC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1857 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.5869	SlogP: 4.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0833015	Sterimol/B1: 2.50759	Sterimol/B2: 3.5061	Sterimol/B3: 4.29745
Sterimol/B4: 8.35268	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 549.342	Positive charged surface: 342.871	Negative charged surface: 206.47	Volume: 296
Hydrophobic surface: 507.376	Hydrophilic surface: 41.966

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.