MMsINC Database Search


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MMsINC code: MMs01005960

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)CNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C21H20ClN5O/c1-13-17(9-10-19(28)24-12-15-5-7-16(22)8-6-15)14(2)27-21(25-13)18-4-3-11-23-20(18)26-27/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5209 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -5.49055	SlogP: 4.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0772225	Sterimol/B1: 2.32385	Sterimol/B2: 3.50644	Sterimol/B3: 5.8863
Sterimol/B4: 7.23674	Sterimol/L: 20.9012

Surface and Volume Properties
Accessible surface: 679.715	Positive charged surface: 369.574	Negative charged surface: 304.054	Volume: 365
Hydrophobic surface: 563.786	Hydrophilic surface: 115.929

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.