MMsINC Database Search


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MMsINC code: MMs00235390

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H23ClN4O/c1-14-2-5-17(6-3-14)23-20(27)13-26-10-8-15(9-11-26)21-24-18-7-4-16(22)12-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7184 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.2009	SlogP: 4.34282	Reactive groups: 0

Topological Properties
Globularity: 0.0262807	Sterimol/B1: 2.27319	Sterimol/B2: 2.96602	Sterimol/B3: 3.39537
Sterimol/B4: 7.24826	Sterimol/L: 22.126

Surface and Volume Properties
Accessible surface: 678.028	Positive charged surface: 413.462	Negative charged surface: 264.566	Volume: 365.25
Hydrophobic surface: 603.159	Hydrophilic surface: 74.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00235391
ASINEX-ZINC01326345