MMsINC Database Search


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MMsINC code: MMs03128249

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)Nc2cc(C)c(cc2)C)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C23H21ClN4O/c1-15-9-10-18(12-16(15)2)25-23(29)22-14-20(21-8-5-11-27(21)3)26-28(22)19-7-4-6-17(24)13-19/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)=106.853 kcal/mol

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

Topological Properties
Globularity: 0.0303196	Sterimol/B1: 3.14328	Sterimol/B2: 4.01797	Sterimol/B3: 5.74713
Sterimol/B4: 8.32213	Sterimol/L: 17.6674

Surface and Volume Properties
Accessible surface: 689.924	Positive charged surface: 360.15	Negative charged surface: 329.774	Volume: 384.75
Hydrophobic surface: 620.941	Hydrophilic surface: 68.983

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.