MMsINC Database Search


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MMsINC code: MMs03309366

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₄

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1C(=O)C(=O)N(CCCC)C1=O

InChI:

InChI=1/C17H20ClN3O4/c1-2-3-10-20-15(23)16(24)21(17(20)25)11-14(22)19-9-8-12-4-6-13(18)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3469 kcal/mol

Physical Properties
Molecular Weight: 365.817 g/mol	logS: -4.09624	SlogP: 1.58957	Reactive groups: 0

Topological Properties
Globularity: 0.0399895	Sterimol/B1: 2.95392	Sterimol/B2: 3.535	Sterimol/B3: 4.42872
Sterimol/B4: 6.00903	Sterimol/L: 21.5024

Surface and Volume Properties
Accessible surface: 648.674	Positive charged surface: 366.905	Negative charged surface: 281.769	Volume: 332.875
Hydrophobic surface: 458.491	Hydrophilic surface: 190.183

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.