MMsINC Database Search


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MMsINC code: MMs01671504

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C(=O)NCC(OC)=O)ccc1C

InChI:

InChI=1/C18H18ClN3O4/c1-11-3-6-14(9-15(11)19)22-18(25)21-13-7-4-12(5-8-13)17(24)20-10-16(23)26-2/h3-9H,10H2,1-2H3,(H,20,24)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6586 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.70111	SlogP: 3.19522	Reactive groups: 1

Topological Properties
Globularity: 0.0200464	Sterimol/B1: 2.53673	Sterimol/B2: 3.30755	Sterimol/B3: 3.7432
Sterimol/B4: 8.35062	Sterimol/L: 20.0055

Surface and Volume Properties
Accessible surface: 650.224	Positive charged surface: 386.715	Negative charged surface: 263.509	Volume: 335.125
Hydrophobic surface: 497.853	Hydrophilic surface: 152.371

Pharmacophoric Properties
Hydrogen bond donors: 3	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.