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MMsINC code: MMs02854058

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O(C)c1cc2c([nH]cc2CCCCN)cc1

InChI:

InChI=1/C13H18N2O/c1-16-11-5-6-13-12(8-11)10(9-15-13)4-2-3-7-14/h5-6,8-9,15H,2-4,7,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.849 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.85509	SlogP: 2.45787	Reactive groups: 0

Topological Properties
Globularity: 0.0506151	Sterimol/B1: 2.54113	Sterimol/B2: 3.03844	Sterimol/B3: 3.20161
Sterimol/B4: 7.58951	Sterimol/L: 14.2984

Surface and Volume Properties
Accessible surface: 479.02	Positive charged surface: 362.476	Negative charged surface: 111.443	Volume: 231.375
Hydrophobic surface: 353.659	Hydrophilic surface: 125.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02854059
PUBCHEM-ZINC02018401