MMsINC Database Search


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MMsINC code: MMs01520222

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

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

InChI:

InChI=1/C18H24ClN3O3/c1-11(2)22(12(3)4)15(23)10-21-16(24)18(5,20-17(21)25)13-6-8-14(19)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.814 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -4.23931	SlogP: 3.0639	Reactive groups: 0

Topological Properties
Globularity: 0.138887	Sterimol/B1: 2.61262	Sterimol/B2: 4.04094	Sterimol/B3: 4.1514
Sterimol/B4: 8.22009	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 592.82	Positive charged surface: 322.042	Negative charged surface: 270.778	Volume: 341.5
Hydrophobic surface: 409.478	Hydrophilic surface: 183.342

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.