MMsINC Database Search


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MMsINC code: MMs02370075

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C1NC(CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H15NO/c17-15-9-8-13(16-15)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,13H,8-10H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2779 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.70289	SlogP: 2.66087	Reactive groups: 0

Topological Properties
Globularity: 0.0875786	Sterimol/B1: 2.82029	Sterimol/B2: 3.17748	Sterimol/B3: 3.78341
Sterimol/B4: 6.85574	Sterimol/L: 12.7069

Surface and Volume Properties
Accessible surface: 442.516	Positive charged surface: 252.981	Negative charged surface: 179.596	Volume: 229.125
Hydrophobic surface: 374.972	Hydrophilic surface: 67.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.