MMsINC Database Search


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MMsINC code: MMs01012463

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CN1N=C(n2c(cc3c2cccc3OC)C1=O)C

InChI:

InChI=1/C21H19ClN4O3/c1-13-24-25(12-20(27)23-11-14-6-8-15(22)9-7-14)21(28)18-10-16-17(26(13)18)4-3-5-19(16)29-2/h3-10H,11-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.87 kcal/mol

Physical Properties
Molecular Weight: 410.861 g/mol	logS: -5.23719	SlogP: 3.5234	Reactive groups: 0

Topological Properties
Globularity: 0.0225982	Sterimol/B1: 2.20414	Sterimol/B2: 3.29148	Sterimol/B3: 3.41642
Sterimol/B4: 8.42837	Sterimol/L: 21.7873

Surface and Volume Properties
Accessible surface: 681.887	Positive charged surface: 385.783	Negative charged surface: 290.627	Volume: 369.875
Hydrophobic surface: 562.247	Hydrophilic surface: 119.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.