MMsINC Database Search


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MMsINC code: MMs01526145

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄

SMILES:

Clc1ccc(NC(=O)CN(C(=O)CCCN2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C21H20ClN3O4/c1-24(13-18(26)23-15-10-8-14(22)9-11-15)19(27)7-4-12-25-20(28)16-5-2-3-6-17(16)21(25)29/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.744 kcal/mol

Physical Properties
Molecular Weight: 413.861 g/mol	logS: -4.81572	SlogP: 2.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0424208	Sterimol/B1: 2.49628	Sterimol/B2: 2.54976	Sterimol/B3: 4.51645
Sterimol/B4: 9.12014	Sterimol/L: 20.6382

Surface and Volume Properties
Accessible surface: 702.703	Positive charged surface: 399.757	Negative charged surface: 302.946	Volume: 375.375
Hydrophobic surface: 556.612	Hydrophilic surface: 146.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.