MMsINC Database Search


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MMsINC code: MMs00830965

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(cc3)C)C)ccc1

InChI:

InChI=1/C17H15ClN2/c1-11-6-7-16-15(8-11)17(9-12(2)19-16)20-14-5-3-4-13(18)10-14/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6867 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -5.11534	SlogP: 5.24864	Reactive groups: 0

Topological Properties
Globularity: 0.0448167	Sterimol/B1: 2.70192	Sterimol/B2: 2.94578	Sterimol/B3: 3.7501
Sterimol/B4: 8.41769	Sterimol/L: 14.1778

Surface and Volume Properties
Accessible surface: 521.251	Positive charged surface: 270.659	Negative charged surface: 245.417	Volume: 271.75
Hydrophobic surface: 493.089	Hydrophilic surface: 28.162

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.