MMsINC Database Search


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MMsINC code: MMs00329027

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1cc2CCCN(c2cc1)CC=C

InChI:

InChI=1/C13H15NO/c1-2-7-14-8-3-4-12-9-11(10-15)5-6-13(12)14/h2,5-6,9-10H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5073 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.20027	SlogP: 2.43767	Reactive groups: 1

Topological Properties
Globularity: 0.0610376	Sterimol/B1: 2.53541	Sterimol/B2: 3.11173	Sterimol/B3: 3.52821
Sterimol/B4: 5.93442	Sterimol/L: 13.3578

Surface and Volume Properties
Accessible surface: 415.995	Positive charged surface: 278.438	Negative charged surface: 137.557	Volume: 212.75
Hydrophobic surface: 297.426	Hydrophilic surface: 118.569

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.