MMsINC Database Search


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MMsINC code: MMs00000722

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=Cc1ccn(c1)-c1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0514 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.22777	SlogP: 2.85217	Reactive groups: 1

Topological Properties
Globularity: 0.147923	Sterimol/B1: 2.2108	Sterimol/B2: 2.47552	Sterimol/B3: 4.76632
Sterimol/B4: 6.8803	Sterimol/L: 12.8922

Surface and Volume Properties
Accessible surface: 412.784	Positive charged surface: 241.988	Negative charged surface: 170.796	Volume: 209.25
Hydrophobic surface: 308.065	Hydrophilic surface: 104.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.