MMsINC Database Search


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MMsINC code: MMs01210681

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)NC(CC)C)C2=O)cccc3)ccc1C

InChI:

InChI=1/C21H22ClN3O3/c1-4-14(3)23-19(26)12-24-18-8-6-5-7-16(18)20(27)25(21(24)28)15-10-9-13(2)17(22)11-15/h5-11,14H,4,12H2,1-3H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.712 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.4733	SlogP: 4.14992	Reactive groups: 0

Topological Properties
Globularity: 0.0745289	Sterimol/B1: 2.2832	Sterimol/B2: 3.84665	Sterimol/B3: 4.10106
Sterimol/B4: 11.1413	Sterimol/L: 16.1442

Surface and Volume Properties
Accessible surface: 667.015	Positive charged surface: 378.223	Negative charged surface: 288.791	Volume: 371.875
Hydrophobic surface: 537.995	Hydrophilic surface: 129.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.