MMsINC Database Search


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MMsINC code: MMs01157263

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(Cc2ccccc2)C(=O)COC)cc1

InChI:

InChI=1/C21H22ClN3O4/c1-29-14-21(28)23(11-16-5-3-2-4-6-16)12-19(26)24-13-20(27)25(15-24)18-9-7-17(22)8-10-18/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5938 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -4.11331	SlogP: 2.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0751198	Sterimol/B1: 2.40624	Sterimol/B2: 3.2175	Sterimol/B3: 4.81435
Sterimol/B4: 10.4249	Sterimol/L: 20.3366

Surface and Volume Properties
Accessible surface: 692.413	Positive charged surface: 408.473	Negative charged surface: 283.94	Volume: 383
Hydrophobic surface: 579.015	Hydrophilic surface: 113.398

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.