MMsINC Database Search


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MMsINC code: MMs01533995

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1ccc(cc1)C(N)c1ccccc1

InChI:

InChI=1/C13H13NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H,14H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.46 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.45575	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.23606	Sterimol/B1: 2.19252	Sterimol/B2: 3.50485	Sterimol/B3: 3.89181
Sterimol/B4: 5.45037	Sterimol/L: 12.1947

Surface and Volume Properties
Accessible surface: 415.439	Positive charged surface: 236.458	Negative charged surface: 178.981	Volume: 204.375
Hydrophobic surface: 315.087	Hydrophilic surface: 100.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01533996
ENAMINE-ZINC04206133