MMsINC Database Search


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MMsINC code: MMs02330360

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1N(c2c(cc(cc2)C)C(C)=C1C)C

InChI:

InChI=1/C13H15NO/c1-8-5-6-12-11(7-8)9(2)10(3)13(15)14(12)4/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5607 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.93047	SlogP: 2.76482	Reactive groups: 0

Topological Properties
Globularity: 0.032419	Sterimol/B1: 2.51224	Sterimol/B2: 2.51469	Sterimol/B3: 3.58104
Sterimol/B4: 6.12809	Sterimol/L: 11.9194

Surface and Volume Properties
Accessible surface: 410.057	Positive charged surface: 268.612	Negative charged surface: 141.446	Volume: 211.625
Hydrophobic surface: 376.344	Hydrophilic surface: 33.713

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.