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MMsINC code: MMs01258600

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCC)C1=O)CC

InChI:

InChI=1/C15H18ClN3O3/c1-3-15(10-5-7-11(16)8-6-10)13(21)19(14(22)18-15)9-12(20)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,17,20)(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.878 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -3.56544	SlogP: 1.9447	Reactive groups: 0

Topological Properties
Globularity: 0.0985437	Sterimol/B1: 2.18081	Sterimol/B2: 3.41722	Sterimol/B3: 4.3578
Sterimol/B4: 10.0972	Sterimol/L: 14.1146

Surface and Volume Properties
Accessible surface: 545.844	Positive charged surface: 310.182	Negative charged surface: 235.662	Volume: 293.375
Hydrophobic surface: 384.618	Hydrophilic surface: 161.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.