MMsINC Database Search


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MMsINC code: MMs01540631

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)N(CC=C)CC=C)C1=O)C

InChI:

InChI=1/C18H20ClN3O3/c1-4-10-21(11-5-2)15(23)12-22-16(24)18(3,20-17(22)25)13-8-6-7-9-14(13)19/h4-9H,1-2,10-12H2,3H3,(H,20,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6062 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -3.92293	SlogP: 2.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0873107	Sterimol/B1: 2.45234	Sterimol/B2: 2.81529	Sterimol/B3: 5.49882
Sterimol/B4: 7.3514	Sterimol/L: 16.6564

Surface and Volume Properties
Accessible surface: 599.141	Positive charged surface: 319.519	Negative charged surface: 279.621	Volume: 335.625
Hydrophobic surface: 381.193	Hydrophilic surface: 217.948

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.