MMsINC Database Search


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MMsINC code: MMs00054915

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O(c1ccc(cc1)CN)c1ccccc1

InChI:

InChI=1/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2558 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.83251	SlogP: 3.204	Reactive groups: 0

Topological Properties
Globularity: 0.0820163	Sterimol/B1: 3.06155	Sterimol/B2: 3.41148	Sterimol/B3: 3.88621
Sterimol/B4: 4.75923	Sterimol/L: 14.3297

Surface and Volume Properties
Accessible surface: 429.195	Positive charged surface: 268.797	Negative charged surface: 160.398	Volume: 206.75
Hydrophobic surface: 355.313	Hydrophilic surface: 73.882

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

MMs00054916
APOLLO-ZINC02574345