MMsINC Database Search


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MMsINC code: MMs02306204

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1ccc(cc1)CNc1ccccc1

InChI:

InChI=1/C13H13NO/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14-15H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1538 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.58729	SlogP: 3.2707	Reactive groups: 0

Topological Properties
Globularity: 0.0766092	Sterimol/B1: 3.59523	Sterimol/B2: 3.6215	Sterimol/B3: 3.62168
Sterimol/B4: 3.84985	Sterimol/L: 14.8988

Surface and Volume Properties
Accessible surface: 435.244	Positive charged surface: 254.505	Negative charged surface: 180.738	Volume: 208.125
Hydrophobic surface: 366.942	Hydrophilic surface: 68.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.