MMsINC Database Search


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MMsINC code: MMs01005981

Type: Neutral
Formula: C₂₁H₂₀ClN₅O₂

SMILES:

Clc1cc(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)c(OC)cc1

InChI:

InChI=1/C21H20ClN5O2/c1-12-15(7-9-19(28)25-17-11-14(22)6-8-18(17)29-3)13(2)27-21(24-12)16-5-4-10-23-20(16)26-27/h4-6,8,10-11H,7,9H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.517 kcal/mol

Physical Properties
Molecular Weight: 409.877 g/mol	logS: -5.59689	SlogP: 4.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0506832	Sterimol/B1: 2.22727	Sterimol/B2: 3.52812	Sterimol/B3: 5.5812
Sterimol/B4: 7.10024	Sterimol/L: 20.106

Surface and Volume Properties
Accessible surface: 682.653	Positive charged surface: 397.397	Negative charged surface: 279.169	Volume: 374.625
Hydrophobic surface: 573.817	Hydrophilic surface: 108.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.