MMsINC Database Search


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MMsINC code: MMs01168512

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCC)CC(C)C)ccc1

InChI:

InChI=1/C19H26ClN3O3/c1-4-6-17(24)21(10-14(2)3)11-18(25)22-12-19(26)23(13-22)16-8-5-7-15(20)9-16/h5,7-9,14H,4,6,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0376 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.65787	SlogP: 2.7574	Reactive groups: 0

Topological Properties
Globularity: 0.0639418	Sterimol/B1: 2.41583	Sterimol/B2: 3.75347	Sterimol/B3: 4.7189
Sterimol/B4: 8.57694	Sterimol/L: 18.3902

Surface and Volume Properties
Accessible surface: 658.736	Positive charged surface: 398.19	Negative charged surface: 260.546	Volume: 365.125
Hydrophobic surface: 500.791	Hydrophilic surface: 157.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.