MMsINC Database Search


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MMsINC code: MMs02613786

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1ccc(cc1)-c1cn(nc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17ClN2/c1-13(2)14-5-9-18(10-6-14)21-12-16(11-20-21)15-3-7-17(19)8-4-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3663 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -6.20382	SlogP: 5.3161	Reactive groups: 0

Topological Properties
Globularity: 0.0246117	Sterimol/B1: 2.37408	Sterimol/B2: 3.70486	Sterimol/B3: 4.87515
Sterimol/B4: 5.13075	Sterimol/L: 18.1467

Surface and Volume Properties
Accessible surface: 554.445	Positive charged surface: 280.315	Negative charged surface: 274.13	Volume: 297.375
Hydrophobic surface: 485.301	Hydrophilic surface: 69.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.