MMsINC Database Search


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MMsINC code: MMs00334012

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)C(C)(C)C)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C20H24ClN3O3/c1-20(2,3)19(26)22-14-6-7-16(15(21)13-14)23-8-10-24(11-9-23)18(25)17-5-4-12-27-17/h4-7,12-13H,8-11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.914 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -4.59623	SlogP: 3.88	Reactive groups: 0

Topological Properties
Globularity: 0.0617334	Sterimol/B1: 2.41691	Sterimol/B2: 3.04204	Sterimol/B3: 5.66445
Sterimol/B4: 6.14547	Sterimol/L: 19.5053

Surface and Volume Properties
Accessible surface: 653.628	Positive charged surface: 394.373	Negative charged surface: 259.255	Volume: 366.5
Hydrophobic surface: 531.314	Hydrophilic surface: 122.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.