MMsINC Database Search


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MMsINC code: MMs00598218

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N1c2c(CCC1C)cccc2)C

InChI:

InChI=1/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.782 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.20119	SlogP: 2.37417	Reactive groups: 0

Topological Properties
Globularity: 0.0757988	Sterimol/B1: 2.88981	Sterimol/B2: 3.06417	Sterimol/B3: 4.5659
Sterimol/B4: 5.09366	Sterimol/L: 11.1533

Surface and Volume Properties
Accessible surface: 381.371	Positive charged surface: 248.06	Negative charged surface: 133.311	Volume: 195
Hydrophobic surface: 335.124	Hydrophilic surface: 46.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.