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MMsINC code: MMs01966175

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(=O)Nc2c3c(nccc3)ccc2)ccc1

InChI:

InChI=1/C21H19ClN4O2/c22-15-4-1-5-16(14-15)25-10-12-26(13-11-25)21(28)20(27)24-19-8-2-7-18-17(19)6-3-9-23-18/h1-9,14H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.451 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -4.84697	SlogP: 3.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0729619	Sterimol/B1: 2.77357	Sterimol/B2: 3.50257	Sterimol/B3: 5.68059
Sterimol/B4: 6.04509	Sterimol/L: 18.6727

Surface and Volume Properties
Accessible surface: 635.039	Positive charged surface: 374.376	Negative charged surface: 256.642	Volume: 357.375
Hydrophobic surface: 541.077	Hydrophilic surface: 93.962

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.