MMsINC Database Search


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MMsINC code: MMs01269915

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(N1CC(CCC1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H23NO/c1-12(2)14-6-8-15(9-7-14)16(18)17-10-4-5-13(3)11-17/h6-9,12-13H,4-5,10-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6138 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.8853	SlogP: 3.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0663004	Sterimol/B1: 3.22725	Sterimol/B2: 3.25554	Sterimol/B3: 4.00278
Sterimol/B4: 4.55812	Sterimol/L: 15.6252

Surface and Volume Properties
Accessible surface: 503.342	Positive charged surface: 356.81	Negative charged surface: 146.532	Volume: 268.875
Hydrophobic surface: 409.391	Hydrophilic surface: 93.951

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.