MMsINC Database Search


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MMsINC code: MMs00844942

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(c1cc(ccc1NC)C)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-11-8-9-14(16-2)13(10-11)15(17)12-6-4-3-5-7-12/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6938 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.72807	SlogP: 3.26772	Reactive groups: 0

Topological Properties
Globularity: 0.154286	Sterimol/B1: 2.28511	Sterimol/B2: 3.80857	Sterimol/B3: 4.62003
Sterimol/B4: 7.69987	Sterimol/L: 12.9495

Surface and Volume Properties
Accessible surface: 462.953	Positive charged surface: 284.877	Negative charged surface: 178.076	Volume: 236.25
Hydrophobic surface: 420.565	Hydrophilic surface: 42.388

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.