MMsINC Database Search


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MMsINC code: MMs01499568

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O

InChI:

InChI=1/C17H18ClN3O4/c18-13-8-4-1-5-11(13)9-19-14(22)10-20-15(23)16(24)21(17(20)25)12-6-2-3-7-12/h1,4-5,8,12H,2-3,6-7,9-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5784 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -3.94649	SlogP: 1.956	Reactive groups: 0

Topological Properties
Globularity: 0.0429698	Sterimol/B1: 2.41222	Sterimol/B2: 3.24621	Sterimol/B3: 3.71493
Sterimol/B4: 6.05985	Sterimol/L: 18.7819

Surface and Volume Properties
Accessible surface: 600.924	Positive charged surface: 335.167	Negative charged surface: 265.757	Volume: 318.625
Hydrophobic surface: 447.594	Hydrophilic surface: 153.33

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.