MMsINC Database Search


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MMsINC code: MMs01065783

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccc(cc2)C)C)c(OC)cc1

InChI:

InChI=1/C23H21ClN4O2/c1-15-6-9-18(10-7-15)28-23(27-12-4-5-13-27)21(16(2)26-28)22(29)25-19-14-17(24)8-11-20(19)30-3/h4-14H,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.619 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -5.55311	SlogP: 5.19414	Reactive groups: 0

Topological Properties
Globularity: 0.100459	Sterimol/B1: 4.29355	Sterimol/B2: 4.47495	Sterimol/B3: 4.75128
Sterimol/B4: 6.98692	Sterimol/L: 18.2298

Surface and Volume Properties
Accessible surface: 699.098	Positive charged surface: 391.865	Negative charged surface: 307.233	Volume: 394.375
Hydrophobic surface: 637.057	Hydrophilic surface: 62.041

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.