MMsINC Database Search


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MMsINC code: MMs00395008

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)N1CCC(NC(=O)c2occc2)CC1

InChI:

InChI=1/C17H18ClN3O3/c18-13-4-1-2-5-14(13)20-17(23)21-9-7-12(8-10-21)19-16(22)15-6-3-11-24-15/h1-6,11-12H,7-10H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2405 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -4.30091	SlogP: 3.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0512069	Sterimol/B1: 3.45808	Sterimol/B2: 3.77292	Sterimol/B3: 4.57115
Sterimol/B4: 5.69259	Sterimol/L: 19.3606

Surface and Volume Properties
Accessible surface: 587.224	Positive charged surface: 330.984	Negative charged surface: 256.24	Volume: 315
Hydrophobic surface: 508.544	Hydrophilic surface: 78.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.