MMsINC Database Search


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MMsINC code: MMs01694375

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

Clc1cc(C)c(NC(=O)CN2C(=O)C(NC2=O)(CCC(C)C)C)cc1

InChI:

InChI=1/C18H24ClN3O3/c1-11(2)7-8-18(4)16(24)22(17(25)21-18)10-15(23)20-14-6-5-13(19)9-12(14)3/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,23)(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1685 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -5.32753	SlogP: 3.33362	Reactive groups: 0

Topological Properties
Globularity: 0.0404852	Sterimol/B1: 2.06687	Sterimol/B2: 2.93825	Sterimol/B3: 5.03488
Sterimol/B4: 6.76567	Sterimol/L: 19.6064

Surface and Volume Properties
Accessible surface: 630.446	Positive charged surface: 365.26	Negative charged surface: 265.186	Volume: 343
Hydrophobic surface: 456.565	Hydrophilic surface: 173.881

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.