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ANALYTICONDISCOVERY-ZINC04236422

MMsINC code: MMs00032256

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)CCCC(O)=O)C(=O)c2cc1

InChI:

InChI=1/C17H18ClN3O5/c18-10-4-5-11-12(8-10)19-16(25)13-9-20(6-7-21(13)17(11)26)14(22)2-1-3-15(23)24/h4-5,8,13H,1-3,6-7,9H2,(H,19,25)(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3505 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.8 g/mol	logS: -2.68711	SlogP: 1.2	Reactive groups: 0

Topological Properties
Globularity: 0.0358699	Sterimol/B1: 3.35821	Sterimol/B2: 3.51078	Sterimol/B3: 3.60835
Sterimol/B4: 4.6832	Sterimol/L: 20.2739

Surface and Volume Properties
Accessible surface: 593.49	Positive charged surface: 349.756	Negative charged surface: 243.734	Volume: 323
Hydrophobic surface: 377.532	Hydrophilic surface: 215.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00032257
ANALYTICONDISCOVERY-ZINC04236422