MMsINC Database Search


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MMsINC code: MMs00235426

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H21ClN4O/c1-13-4-2-3-5-16(13)24-20(26)25-10-8-14(9-11-25)19-22-17-7-6-15(21)12-18(17)23-19/h2-7,12,14H,8-11H2,1H3,(H,22,23)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3629 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.72479	SlogP: 4.93622	Reactive groups: 0

Topological Properties
Globularity: 0.0540956	Sterimol/B1: 2.1383	Sterimol/B2: 3.01564	Sterimol/B3: 4.36351
Sterimol/B4: 6.99462	Sterimol/L: 20.4245

Surface and Volume Properties
Accessible surface: 624.47	Positive charged surface: 361.768	Negative charged surface: 262.702	Volume: 346.25
Hydrophobic surface: 559.138	Hydrophilic surface: 65.332

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.