MMsINC Database Search


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MMsINC code: MMs03107152

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=Cc1c2c(n(c1)C1CCCC1)cccc2

InChI:

InChI=1/C14H15NO/c16-10-11-9-15(12-5-1-2-6-12)14-8-4-3-7-13(11)14/h3-4,7-10,12H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0756 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.53082	SlogP: 3.6644	Reactive groups: 1

Topological Properties
Globularity: 0.097447	Sterimol/B1: 3.31953	Sterimol/B2: 3.52014	Sterimol/B3: 3.57904
Sterimol/B4: 6.63868	Sterimol/L: 12.2242

Surface and Volume Properties
Accessible surface: 425.719	Positive charged surface: 259.797	Negative charged surface: 160.079	Volume: 221.875
Hydrophobic surface: 358.11	Hydrophilic surface: 67.609

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.