MMsINC Database Search


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MMsINC code: MMs01171504

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CCCC2)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H20ClN3O2/c1-27-18-10-4-15(5-11-18)19-14-20(21(26)24-12-2-3-13-24)25(23-19)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.599 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -5.46408	SlogP: 4.4373	Reactive groups: 0

Topological Properties
Globularity: 0.0361942	Sterimol/B1: 3.03088	Sterimol/B2: 3.45044	Sterimol/B3: 6.4084
Sterimol/B4: 7.22363	Sterimol/L: 17.6735

Surface and Volume Properties
Accessible surface: 648.437	Positive charged surface: 393.62	Negative charged surface: 254.817	Volume: 355.5
Hydrophobic surface: 598.405	Hydrophilic surface: 50.032

Pharmacophoric Properties
Hydrogen bond donors: 0	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.