MMsINC Database Search


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MMsINC code: MMs03030528

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O(C)c1cc2c3CCCN(c3[nH]c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.333 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.34947	SlogP: 2.55887	Reactive groups: 0

Topological Properties
Globularity: 0.0312852	Sterimol/B1: 2.41445	Sterimol/B2: 2.53659	Sterimol/B3: 3.30893
Sterimol/B4: 6.05403	Sterimol/L: 13.7302

Surface and Volume Properties
Accessible surface: 434.61	Positive charged surface: 338.343	Negative charged surface: 89.7482	Volume: 218.25
Hydrophobic surface: 398.9	Hydrophilic surface: 35.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.