MMsINC Database Search


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MMsINC code: MMs02142825

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1cc(NC(=O)N(CCc2ncccc2)C)ccc1C

InChI:

InChI=1/C16H18ClN3O/c1-12-6-7-14(11-15(12)17)19-16(21)20(2)10-8-13-5-3-4-9-18-13/h3-7,9,11H,8,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9709 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -2.94111	SlogP: 3.74979	Reactive groups: 0

Topological Properties
Globularity: 0.0250952	Sterimol/B1: 2.55698	Sterimol/B2: 3.21728	Sterimol/B3: 3.62192
Sterimol/B4: 6.69368	Sterimol/L: 17.3276

Surface and Volume Properties
Accessible surface: 574.015	Positive charged surface: 358.945	Negative charged surface: 215.071	Volume: 293.875
Hydrophobic surface: 534.604	Hydrophilic surface: 39.411

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.