MMsINC Database Search


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MMsINC code: MMs01206228

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₂

SMILES:

Clc1ccccc1-c1nc(NCCC(=O)N2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H21ClN4O2/c22-17-7-3-1-5-15(17)21-24-18-8-4-2-6-16(18)20(25-21)23-10-9-19(27)26-11-13-28-14-12-26/h1-8H,9-14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5722 kcal/mol

Physical Properties
Molecular Weight: 396.878 g/mol	logS: -5.90207	SlogP: 3.611	Reactive groups: 0

Topological Properties
Globularity: 0.0168842	Sterimol/B1: 2.5011	Sterimol/B2: 2.96881	Sterimol/B3: 3.08092
Sterimol/B4: 11.3318	Sterimol/L: 17.1043

Surface and Volume Properties
Accessible surface: 644.403	Positive charged surface: 417.826	Negative charged surface: 215.505	Volume: 366.875
Hydrophobic surface: 564.94	Hydrophilic surface: 79.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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.