MMsINC Database Search


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MMsINC code: MMs01148734

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C23H19ClN4O/c24-19-11-4-5-12-21(19)28-22(16-20(27-28)17-8-2-1-3-9-17)23(29)26-15-13-18-10-6-7-14-25-18/h1-12,14,16H,13,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1461 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -5.69146	SlogP: 4.56017	Reactive groups: 0

Topological Properties
Globularity: 0.0336319	Sterimol/B1: 3.17315	Sterimol/B2: 3.57417	Sterimol/B3: 4.55129
Sterimol/B4: 7.00437	Sterimol/L: 20.0966

Surface and Volume Properties
Accessible surface: 670.673	Positive charged surface: 363.919	Negative charged surface: 306.755	Volume: 379.75
Hydrophobic surface: 611.96	Hydrophilic surface: 58.713

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.