MMsINC Database Search


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MMsINC code: MMs00497923

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc2nccc(Nc3ccc(OCC)cc3)c2cc1

InChI:

InChI=1/C17H15ClN2O/c1-2-21-14-6-4-13(5-7-14)20-16-9-10-19-17-11-12(18)3-8-15(16)17/h3-11H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.238 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.70562	SlogP: 5.0305	Reactive groups: 0

Topological Properties
Globularity: 0.021738	Sterimol/B1: 2.7545	Sterimol/B2: 3.10399	Sterimol/B3: 4.27714
Sterimol/B4: 4.79774	Sterimol/L: 18.6922

Surface and Volume Properties
Accessible surface: 540.2	Positive charged surface: 306.352	Negative charged surface: 228.98	Volume: 281.5
Hydrophobic surface: 478.12	Hydrophilic surface: 62.08

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.