MMsINC Database Search


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MMsINC code: MMs01356376

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C18H22ClN3O3/c1-12-6-8-18(9-7-12)16(24)22(17(25)21-18)11-15(23)20-10-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3,(H,20,23)(H,21,25)/t12-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9899 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -4.69561	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0493591	Sterimol/B1: 2.63905	Sterimol/B2: 3.34539	Sterimol/B3: 4.35206
Sterimol/B4: 4.68175	Sterimol/L: 20.8171

Surface and Volume Properties
Accessible surface: 620.59	Positive charged surface: 365.301	Negative charged surface: 255.289	Volume: 332.375
Hydrophobic surface: 466.346	Hydrophilic surface: 154.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.