MMsINC Database Search


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MMsINC code: MMs01070264

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(ccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H21ClN4O/c1-13-5-8-17(9-6-13)28-22-21(16(4)27-28)18(12-15(3)25-22)23(29)26-20-10-7-14(2)11-19(20)24/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)=128.698 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.64329	SlogP: 5.55988	Reactive groups: 0

Topological Properties
Globularity: 0.0324083	Sterimol/B1: 3.6338	Sterimol/B2: 4.2615	Sterimol/B3: 4.44801
Sterimol/B4: 6.73355	Sterimol/L: 20.6472

Surface and Volume Properties
Accessible surface: 692.342	Positive charged surface: 382.08	Negative charged surface: 304.582	Volume: 382.875
Hydrophobic surface: 661.198	Hydrophilic surface: 31.144

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.