MMsINC Database Search


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MMsINC code: MMs03415913

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O1c2cc(N(C)C)ccc2C=CC1c1ccccc1

InChI:

InChI=1/C17H17NO/c1-18(2)15-10-8-14-9-11-16(19-17(14)12-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3371 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.75879	SlogP: 3.995	Reactive groups: 0

Topological Properties
Globularity: 0.0541966	Sterimol/B1: 3.57541	Sterimol/B2: 3.73879	Sterimol/B3: 4.03351
Sterimol/B4: 5.18145	Sterimol/L: 15.6303

Surface and Volume Properties
Accessible surface: 504.944	Positive charged surface: 342.492	Negative charged surface: 162.452	Volume: 262.75
Hydrophobic surface: 487.463	Hydrophilic surface: 17.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.