MMsINC Database Search


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MMsINC code: MMs01975220

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(Nc2cc(nc3c2cc(OC)cc3)C)ccc1C

InChI:

InChI=1/C18H17ClN2O/c1-11-4-5-13(9-16(11)19)21-18-8-12(2)20-17-7-6-14(22-3)10-15(17)18/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.343 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.85227	SlogP: 5.25724	Reactive groups: 0

Topological Properties
Globularity: 0.0321425	Sterimol/B1: 3.1491	Sterimol/B2: 3.62794	Sterimol/B3: 3.77984
Sterimol/B4: 7.03116	Sterimol/L: 15.9579

Surface and Volume Properties
Accessible surface: 554.638	Positive charged surface: 327.332	Negative charged surface: 222.407	Volume: 296.75
Hydrophobic surface: 516.368	Hydrophilic surface: 38.27

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.