MMsINC Database Search


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MMsINC code: MMs02219910

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(C)c1ccc(cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C15H15NO/c1-11(17)14-6-2-12(3-7-14)10-13-4-8-15(16)9-5-13/h2-9H,10,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7275 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.53441	SlogP: 3.06217	Reactive groups: 0

Topological Properties
Globularity: 0.129251	Sterimol/B1: 2.67092	Sterimol/B2: 2.76709	Sterimol/B3: 4.87448
Sterimol/B4: 5.29797	Sterimol/L: 14.3558

Surface and Volume Properties
Accessible surface: 459.469	Positive charged surface: 275.298	Negative charged surface: 184.171	Volume: 237.125
Hydrophobic surface: 358.702	Hydrophilic surface: 100.767

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.