MMsINC Database Search


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MMsINC code: MMs01070238

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(C)c(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H21ClN4O/c1-13-5-8-18(9-6-13)28-22-21(16(4)27-28)19(12-15(3)25-22)23(29)26-20-10-7-17(24)11-14(20)2/h5-12H,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.554 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.32984	SlogP: 5.55988	Reactive groups: 0

Topological Properties
Globularity: 0.0536771	Sterimol/B1: 4.01838	Sterimol/B2: 4.05624	Sterimol/B3: 4.76226
Sterimol/B4: 6.20856	Sterimol/L: 20.7229

Surface and Volume Properties
Accessible surface: 691.765	Positive charged surface: 376.251	Negative charged surface: 309.834	Volume: 383.375
Hydrophobic surface: 661.889	Hydrophilic surface: 29.876

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.