MMsINC Database Search


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MMsINC code: MMs02213126

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(N)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5811 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.22285	SlogP: 2.6939	Reactive groups: 0

Topological Properties
Globularity: 0.291391	Sterimol/B1: 3.60132	Sterimol/B2: 4.15123	Sterimol/B3: 4.46834
Sterimol/B4: 5.7835	Sterimol/L: 11.2749

Surface and Volume Properties
Accessible surface: 452.694	Positive charged surface: 274.289	Negative charged surface: 178.404	Volume: 233
Hydrophobic surface: 357.742	Hydrophilic surface: 94.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.