MMsINC Database Search


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MMsINC code: MMs01177966

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)(C)C)C2CC2)c1C

InChI:

InChI=1/C21H28ClN3O3/c1-14-16(22)6-5-7-17(14)25-13-23(11-20(25)28)19(27)12-24(15-8-9-15)18(26)10-21(2,3)4/h5-7,15H,8-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.555 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -4.67041	SlogP: 3.20832	Reactive groups: 0

Topological Properties
Globularity: 0.0605079	Sterimol/B1: 2.91866	Sterimol/B2: 4.19004	Sterimol/B3: 4.99172
Sterimol/B4: 6.62513	Sterimol/L: 18.9273

Surface and Volume Properties
Accessible surface: 681.355	Positive charged surface: 409.363	Negative charged surface: 271.992	Volume: 392.75
Hydrophobic surface: 510.951	Hydrophilic surface: 170.404

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.