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MMsINC code: MMs00371084

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₃

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCN(CC3)CC)cc2)cc1

InChI:

InChI=1/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)17-8-3-14(13-18(17)24(26)27)19(25)21-16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.073 kcal/mol

Physical Properties
Molecular Weight: 388.855 g/mol	logS: -5.18074	SlogP: 3.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0371121	Sterimol/B1: 2.40275	Sterimol/B2: 2.60208	Sterimol/B3: 4.72149
Sterimol/B4: 7.28579	Sterimol/L: 21.435

Surface and Volume Properties
Accessible surface: 634.973	Positive charged surface: 361.669	Negative charged surface: 273.304	Volume: 352.5
Hydrophobic surface: 498.134	Hydrophilic surface: 136.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00371085
ASINEX-ZINC04794008