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MMsINC code: MMs03170719

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCc2ncccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2737 kcal/mol

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

Topological Properties
Globularity: 0.0308293	Sterimol/B1: 2.9574	Sterimol/B2: 3.41295	Sterimol/B3: 3.83967
Sterimol/B4: 11.4201	Sterimol/L: 19.1366

Surface and Volume Properties
Accessible surface: 689.126	Positive charged surface: 374.422	Negative charged surface: 314.704	Volume: 380.75
Hydrophobic surface: 635.665	Hydrophilic surface: 53.461

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.