MMsINC Database Search


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MMsINC code: MMs00777236

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1ccc(N2C(=O)C(NCc3ccc(N4CCCC4=O)cc3)CC2=O)cc1

InChI:

InChI=1/C21H20ClN3O3/c22-15-5-9-17(10-6-15)25-20(27)12-18(21(25)28)23-13-14-3-7-16(8-4-14)24-11-1-2-19(24)26/h3-10,18,23H,1-2,11-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8498 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -4.49681	SlogP: 3.1549	Reactive groups: 0

Topological Properties
Globularity: 0.048503	Sterimol/B1: 2.50354	Sterimol/B2: 5.05871	Sterimol/B3: 5.19794
Sterimol/B4: 5.21928	Sterimol/L: 19.9533

Surface and Volume Properties
Accessible surface: 665.865	Positive charged surface: 369.857	Negative charged surface: 296.007	Volume: 364.75
Hydrophobic surface: 546.876	Hydrophilic surface: 118.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.