MMsINC Database Search


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MMsINC code: MMs02011155

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(=O)c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C21H20ClN3O2/c1-14-19(17-7-2-3-8-18(17)23-14)20(26)21(27)25-11-9-24(10-12-25)16-6-4-5-15(22)13-16/h2-8,13,23H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.512 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -4.96454	SlogP: 3.66122	Reactive groups: 0

Topological Properties
Globularity: 0.0381388	Sterimol/B1: 2.01359	Sterimol/B2: 3.45569	Sterimol/B3: 4.31422
Sterimol/B4: 8.43148	Sterimol/L: 17.2476

Surface and Volume Properties
Accessible surface: 616.676	Positive charged surface: 326.382	Negative charged surface: 285.716	Volume: 355
Hydrophobic surface: 519.158	Hydrophilic surface: 97.518

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.