MMsINC Database Search


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MMsINC code: MMs01130582

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₄

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCC2)CCOC)cc1

InChI:

InChI=1/C19H24ClN3O4/c1-27-10-9-21(19(26)14-3-2-4-14)11-17(24)22-12-18(25)23(13-22)16-7-5-15(20)6-8-16/h5-8,14H,2-4,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0292 kcal/mol

Physical Properties
Molecular Weight: 393.871 g/mol	logS: -3.16949	SlogP: 1.7478	Reactive groups: 0

Topological Properties
Globularity: 0.0762745	Sterimol/B1: 2.18763	Sterimol/B2: 3.57323	Sterimol/B3: 4.11844
Sterimol/B4: 8.74079	Sterimol/L: 19.6182

Surface and Volume Properties
Accessible surface: 654.645	Positive charged surface: 329.942	Negative charged surface: 185.231	Volume: 365.875
Hydrophobic surface: 568.531	Hydrophilic surface: 86.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.