MMsINC Database Search


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MMsINC code: MMs02095539

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccc(cc1)CNc1nnc(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C22H18ClN3/c23-18-12-10-17(11-13-18)15-24-22-20-9-5-4-8-19(20)21(25-26-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.155 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -6.5632	SlogP: 5.75247	Reactive groups: 0

Topological Properties
Globularity: 0.0830596	Sterimol/B1: 2.49665	Sterimol/B2: 3.35248	Sterimol/B3: 5.5434
Sterimol/B4: 7.56555	Sterimol/L: 18.3055

Surface and Volume Properties
Accessible surface: 634.827	Positive charged surface: 314.487	Negative charged surface: 310.667	Volume: 347
Hydrophobic surface: 588.741	Hydrophilic surface: 46.086

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.