MMsINC Database Search


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MMsINC code: MMs01156486

Type: Neutral
Formula: C₂₂H₃₂ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)(C)C)CC(C)C)c1C

InChI:

InChI=1/C22H32ClN3O3/c1-15(2)11-24(19(27)10-22(4,5)6)12-20(28)25-13-21(29)26(14-25)18-9-7-8-17(23)16(18)3/h7-9,15H,10-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.903 kcal/mol

Physical Properties
Molecular Weight: 421.969 g/mol	logS: -4.84878	SlogP: 3.70192	Reactive groups: 0

Topological Properties
Globularity: 0.0644668	Sterimol/B1: 2.83897	Sterimol/B2: 4.28237	Sterimol/B3: 5.13519
Sterimol/B4: 7.20014	Sterimol/L: 18.739

Surface and Volume Properties
Accessible surface: 718.754	Positive charged surface: 439.442	Negative charged surface: 279.312	Volume: 415.25
Hydrophobic surface: 545.407	Hydrophilic surface: 173.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.