MMsINC Database Search


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MMsINC code: MMs00598217

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.727 kcal/mol

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

Topological Properties
Globularity: 0.0612605	Sterimol/B1: 2.88572	Sterimol/B2: 2.98867	Sterimol/B3: 3.63554
Sterimol/B4: 4.96357	Sterimol/L: 10.9517

Surface and Volume Properties
Accessible surface: 379.821	Positive charged surface: 240.014	Negative charged surface: 139.807	Volume: 195.25
Hydrophobic surface: 332.094	Hydrophilic surface: 47.727

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.