MMsINC Database Search


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MMsINC code: MMs01153119

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)Nc1cc(C)c(cc1)C)-c1n(ccc1)C

InChI:

InChI=1/C23H21ClN4O/c1-15-10-11-17(13-16(15)2)25-23(29)22-14-19(21-9-6-12-27(21)3)26-28(22)20-8-5-4-7-18(20)24/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)=116.359 kcal/mol

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

Topological Properties
Globularity: 0.0482599	Sterimol/B1: 3.82573	Sterimol/B2: 4.32704	Sterimol/B3: 5.58308
Sterimol/B4: 8.33172	Sterimol/L: 17.737

Surface and Volume Properties
Accessible surface: 682.285	Positive charged surface: 371.001	Negative charged surface: 311.284	Volume: 387.375
Hydrophobic surface: 622.55	Hydrophilic surface: 59.735

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.