MMsINC Database Search


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MMsINC code: MMs01136462

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

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

InChI:

InChI=1/C19H26ClN3O3/c1-4-9-21(19(26)14(3)5-2)11-17(24)22-12-18(25)23(13-22)16-8-6-7-15(20)10-16/h6-8,10,14H,4-5,9,11-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2674 kcal/mol

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

Topological Properties
Globularity: 0.0946941	Sterimol/B1: 2.28448	Sterimol/B2: 4.60624	Sterimol/B3: 5.0404
Sterimol/B4: 9.88107	Sterimol/L: 17.2067

Surface and Volume Properties
Accessible surface: 663.576	Positive charged surface: 394.119	Negative charged surface: 269.457	Volume: 364.875
Hydrophobic surface: 509.17	Hydrophilic surface: 154.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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.