MMsINC Database Search


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MMsINC code: MMs03122508

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C)C)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H20ClN3O2/c1-13(2)22-20(25)19-12-18(14-7-9-17(26-3)10-8-14)23-24(19)16-6-4-5-15(21)11-16/h4-13H,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4699 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.67211	SlogP: 4.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0379544	Sterimol/B1: 2.04644	Sterimol/B2: 2.74412	Sterimol/B3: 4.1271
Sterimol/B4: 12.0512	Sterimol/L: 16.4386

Surface and Volume Properties
Accessible surface: 649.524	Positive charged surface: 369.436	Negative charged surface: 280.087	Volume: 348.75
Hydrophobic surface: 553.71	Hydrophilic surface: 95.814

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.