MMsINC Database Search


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MMsINC code: MMs02696936

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1cccc(Nc2nc3c(n2Cc2ccccc2)cccc3)c1C

InChI:

InChI=1/C21H18ClN3/c1-15-17(22)10-7-12-18(15)23-21-24-19-11-5-6-13-20(19)25(21)14-16-8-3-2-4-9-16/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)=89.3369 kcal/mol

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

Topological Properties
Globularity: 0.121332	Sterimol/B1: 2.52391	Sterimol/B2: 4.27994	Sterimol/B3: 5.0897
Sterimol/B4: 7.85676	Sterimol/L: 14.7458

Surface and Volume Properties
Accessible surface: 580.886	Positive charged surface: 295.297	Negative charged surface: 285.589	Volume: 336.125
Hydrophobic surface: 549.646	Hydrophilic surface: 31.24

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.