MMsINC Database Search


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MMsINC code: MMs01792122

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O1c2c(CC1C)cc(cc2)C(N)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-11-9-14-10-13(7-8-15(14)18-11)16(17)12-5-3-2-4-6-12/h2-8,10-11,16H,9,17H2,1H3/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7265 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.37916	SlogP: 3.15357	Reactive groups: 0

Topological Properties
Globularity: 0.12463	Sterimol/B1: 3.05441	Sterimol/B2: 3.83722	Sterimol/B3: 4.50659
Sterimol/B4: 4.85474	Sterimol/L: 14.0067

Surface and Volume Properties
Accessible surface: 483.046	Positive charged surface: 300.735	Negative charged surface: 182.311	Volume: 247.25
Hydrophobic surface: 396.89	Hydrophilic surface: 86.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.