MMsINC Database Search


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MMsINC code: MMs00926788

Type: Neutral
Formula: C₂₁H₁₆ClN₃

SMILES:

Clc1ccccc1-c1nc(Nc2cc(ccc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3/c1-14-7-6-8-15(13-14)23-21-17-10-3-5-12-19(17)24-20(25-21)16-9-2-4-11-18(16)22/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.263 kcal/mol

Physical Properties
Molecular Weight: 345.833 g/mol	logS: -7.95987	SlogP: 6.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0328892	Sterimol/B1: 2.90189	Sterimol/B2: 3.39876	Sterimol/B3: 6.91166
Sterimol/B4: 7.12188	Sterimol/L: 14.1579

Surface and Volume Properties
Accessible surface: 575.207	Positive charged surface: 307.985	Negative charged surface: 258.261	Volume: 327.25
Hydrophobic surface: 538.468	Hydrophilic surface: 36.739

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.