MMsINC Database Search


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MMsINC code: MMs00245269

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H20ClN3O/c1-13-2-7-17-18(12-13)23-19(22-17)14-8-10-24(11-9-14)20(25)15-3-5-16(21)6-4-15/h2-7,12,14H,8-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9244 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.14106	SlogP: 4.54452	Reactive groups: 0

Topological Properties
Globularity: 0.0588607	Sterimol/B1: 3.6393	Sterimol/B2: 4.15679	Sterimol/B3: 4.62448
Sterimol/B4: 5.00258	Sterimol/L: 19.147

Surface and Volume Properties
Accessible surface: 611.319	Positive charged surface: 346.76	Negative charged surface: 264.558	Volume: 335.375
Hydrophobic surface: 540.796	Hydrophilic surface: 70.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.