MMsINC Database Search


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MMsINC code: MMs00777010

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc(N2C(=O)/C(/NC2=O)=C\c2ccc(N(CC)CC)cc2)ccc1

InChI:

InChI=1/C20H20ClN3O2/c1-3-23(4-2)16-10-8-14(9-11-16)12-18-19(25)24(20(26)22-18)17-7-5-6-15(21)13-17/h5-13H,3-4H2,1-2H3,(H,22,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.239 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.51374	SlogP: 4.2835	Reactive groups: 0

Topological Properties
Globularity: 0.029379	Sterimol/B1: 3.08577	Sterimol/B2: 3.222	Sterimol/B3: 3.25215
Sterimol/B4: 8.36804	Sterimol/L: 17.4552

Surface and Volume Properties
Accessible surface: 622.672	Positive charged surface: 353.747	Negative charged surface: 268.925	Volume: 345.875
Hydrophobic surface: 480.554	Hydrophilic surface: 142.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.