MMsINC Database Search


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MMsINC code: MMs02696859

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1Cn1c2c(nc1Nc1ccccc1C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-15-8-2-5-11-18(15)23-21-24-19-12-6-7-13-20(19)25(21)14-16-9-3-4-10-17(16)22/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1498 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.58331	SlogP: 6.05642	Reactive groups: 0

Topological Properties
Globularity: 0.131999	Sterimol/B1: 2.51128	Sterimol/B2: 4.70397	Sterimol/B3: 5.23898
Sterimol/B4: 7.54067	Sterimol/L: 13.7792

Surface and Volume Properties
Accessible surface: 572.265	Positive charged surface: 300.648	Negative charged surface: 271.617	Volume: 336.5
Hydrophobic surface: 541.141	Hydrophilic surface: 31.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.