MMsINC Database Search


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MMsINC code: MMs01047202

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(ccc1)CNC(=O)CN1CC(=O)N2C(CCC2)C1=O

InChI:

InChI=1/C16H18ClN3O3/c17-12-4-1-3-11(7-12)8-18-14(21)9-19-10-15(22)20-6-2-5-13(20)16(19)23/h1,3-4,7,13H,2,5-6,8-10H2,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5907 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.09968	SlogP: 1.0558	Reactive groups: 0

Topological Properties
Globularity: 0.0336352	Sterimol/B1: 2.68697	Sterimol/B2: 3.48421	Sterimol/B3: 3.59429
Sterimol/B4: 5.98087	Sterimol/L: 17.5759

Surface and Volume Properties
Accessible surface: 579.146	Positive charged surface: 354.065	Negative charged surface: 225.082	Volume: 300.375
Hydrophobic surface: 451.171	Hydrophilic surface: 127.975

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.