MMsINC Database Search


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MMsINC code: MMs02214432

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C13H13NO/c1-2-13(15)14-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9184 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.67398	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0212147	Sterimol/B1: 2.56103	Sterimol/B2: 3.15945	Sterimol/B3: 3.2478
Sterimol/B4: 5.53974	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 417.583	Positive charged surface: 252.673	Negative charged surface: 155.479	Volume: 204.5
Hydrophobic surface: 353.789	Hydrophilic surface: 63.794

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.