MMsINC Database Search


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MMsINC code: MMs01428544

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCC)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C13H16N2O/c1-4-14-13(16)10-5-6-12-11(7-10)8(2)9(3)15-12/h5-7,15H,4H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9934 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.62198	SlogP: 2.53444	Reactive groups: 0

Topological Properties
Globularity: 0.0137884	Sterimol/B1: 2.3753	Sterimol/B2: 2.51359	Sterimol/B3: 4.23656
Sterimol/B4: 4.44472	Sterimol/L: 15.3519

Surface and Volume Properties
Accessible surface: 459.572	Positive charged surface: 293.382	Negative charged surface: 160.859	Volume: 223.75
Hydrophobic surface: 362.311	Hydrophilic surface: 97.261

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.