MMsINC Database Search


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MMsINC code: MMs01140284

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)N(C(C)C)CC(=O)N(Cc2oc(cc2)C)CCOC)ccc1

InChI:

InChI=1/C21H28ClN3O4/c1-15(2)25(21(27)23-18-7-5-6-17(22)12-18)14-20(26)24(10-11-28-4)13-19-9-8-16(3)29-19/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2302 kcal/mol

Physical Properties
Molecular Weight: 421.925 g/mol	logS: -4.75299	SlogP: 4.42532	Reactive groups: 0

Topological Properties
Globularity: 0.141018	Sterimol/B1: 4.20231	Sterimol/B2: 4.96352	Sterimol/B3: 5.13033
Sterimol/B4: 7.4151	Sterimol/L: 18.6909

Surface and Volume Properties
Accessible surface: 706.201	Positive charged surface: 452.604	Negative charged surface: 253.597	Volume: 405
Hydrophobic surface: 631.916	Hydrophilic surface: 74.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.