MMsINC Database Search


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MMsINC code: MMs01151357

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)Nc2cc(C)c(cc2)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C23H21ClN4O/c1-15-6-9-18(13-16(15)2)25-23(29)22-14-20(21-5-4-12-27(21)3)26-28(22)19-10-7-17(24)8-11-19/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)=108.724 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -6.04504	SlogP: 5.75954	Reactive groups: 0

Topological Properties
Globularity: 0.0284714	Sterimol/B1: 3.10396	Sterimol/B2: 3.1786	Sterimol/B3: 5.66134
Sterimol/B4: 9.49921	Sterimol/L: 17.6834

Surface and Volume Properties
Accessible surface: 689.069	Positive charged surface: 359.68	Negative charged surface: 329.389	Volume: 387.75
Hydrophobic surface: 620.365	Hydrophilic surface: 68.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.