MMsINC Database Search


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MMsINC code: MMs00523608

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1ccccc1NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1339 kcal/mol

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

Topological Properties
Globularity: 0.0877969	Sterimol/B1: 3.58674	Sterimol/B2: 3.69461	Sterimol/B3: 3.8999
Sterimol/B4: 4.11874	Sterimol/L: 14.1714

Surface and Volume Properties
Accessible surface: 433.103	Positive charged surface: 254.251	Negative charged surface: 178.852	Volume: 208.5
Hydrophobic surface: 373.313	Hydrophilic surface: 59.79

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.