MMsINC Database Search


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MMsINC code: MMs00378889

Type: Neutral
Formula: C₂₀H₂₃ClN₄O

SMILES:

Clc1cc(ccc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1CCCC

InChI:

InChI=1/C20H23ClN4O/c1-4-5-9-19-24-18-11-17(23-14(3)26)13(2)22-20(18)25(19)12-15-7-6-8-16(21)10-15/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0463 kcal/mol

Physical Properties
Molecular Weight: 370.884 g/mol	logS: -5.92704	SlogP: 5.00879	Reactive groups: 0

Topological Properties
Globularity: 0.0798621	Sterimol/B1: 2.42517	Sterimol/B2: 3.12699	Sterimol/B3: 4.28531
Sterimol/B4: 11.2543	Sterimol/L: 16.3251

Surface and Volume Properties
Accessible surface: 645.989	Positive charged surface: 391.63	Negative charged surface: 254.358	Volume: 359.5
Hydrophobic surface: 545.578	Hydrophilic surface: 100.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.