MMsINC Database Search


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MMsINC code: MMs01499547

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄

SMILES:

Clc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1C

InChI:

InChI=1/C17H18ClN3O4/c1-10-12(18)7-4-8-13(10)19-14(22)9-20-15(23)16(24)21(17(20)25)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.425 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -4.16292	SlogP: 2.32032	Reactive groups: 0

Topological Properties
Globularity: 0.0648221	Sterimol/B1: 2.31614	Sterimol/B2: 2.75489	Sterimol/B3: 5.59076
Sterimol/B4: 6.51302	Sterimol/L: 17.6819

Surface and Volume Properties
Accessible surface: 584.263	Positive charged surface: 323.727	Negative charged surface: 260.537	Volume: 318
Hydrophobic surface: 449.243	Hydrophilic surface: 135.02

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.