MMsINC Database Search


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MMsINC code: MMs00867241

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(N(C)c1c2c(ccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0242 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.36622	SlogP: 2.8225	Reactive groups: 0

Topological Properties
Globularity: 0.122122	Sterimol/B1: 2.95173	Sterimol/B2: 4.33501	Sterimol/B3: 4.51365
Sterimol/B4: 5.73495	Sterimol/L: 11.5114

Surface and Volume Properties
Accessible surface: 404.681	Positive charged surface: 237.927	Negative charged surface: 158.076	Volume: 207
Hydrophobic surface: 374.129	Hydrophilic surface: 30.552

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.