MMsINC Database Search


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MMsINC code: MMs01065754

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1cc(OC)c(NC(=O)c2cnn(c2-n2cccc2)-c2ccc(cc2)C)cc1C

InChI:

InChI=1/C23H21ClN4O2/c1-15-6-8-17(9-7-15)28-23(27-10-4-5-11-27)18(14-25-28)22(29)26-20-12-16(2)19(24)13-21(20)30-3/h4-14H,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.82 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -5.40019	SlogP: 5.19414	Reactive groups: 0

Topological Properties
Globularity: 0.0344406	Sterimol/B1: 3.21917	Sterimol/B2: 3.29415	Sterimol/B3: 5.32958
Sterimol/B4: 5.78984	Sterimol/L: 19.5439

Surface and Volume Properties
Accessible surface: 692.16	Positive charged surface: 409.228	Negative charged surface: 282.932	Volume: 391.25
Hydrophobic surface: 630.123	Hydrophilic surface: 62.037

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.