MMsINC Database Search


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MMsINC code: MMs01005915

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(CC)c(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1

InChI:

InChI=1/C23H21ClN4O/c1-2-16-15-17(24)10-11-19(16)27-22(29)13-12-21-26-20-9-6-14-25-23(20)28(21)18-7-4-3-5-8-18/h3-11,14-15H,2,12-13H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.127 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -6.65655	SlogP: 5.20754	Reactive groups: 0

Topological Properties
Globularity: 0.106454	Sterimol/B1: 2.3329	Sterimol/B2: 3.70312	Sterimol/B3: 6.19101
Sterimol/B4: 7.99834	Sterimol/L: 18.8362

Surface and Volume Properties
Accessible surface: 688.488	Positive charged surface: 397.55	Negative charged surface: 290.938	Volume: 387.375
Hydrophobic surface: 605.811	Hydrophilic surface: 82.677

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.