MMsINC Database Search


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MMsINC code: MMs01787219

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)CC)CC

InChI:

InChI=1/C17H19NO/c1-3-17(19-4-2)18-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18/h5-12,17H,3-4H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3789 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.29503	SlogP: 4.8351	Reactive groups: 0

Topological Properties
Globularity: 0.228086	Sterimol/B1: 2.54217	Sterimol/B2: 4.62359	Sterimol/B3: 6.27918
Sterimol/B4: 6.94263	Sterimol/L: 12.03

Surface and Volume Properties
Accessible surface: 508.472	Positive charged surface: 303.913	Negative charged surface: 192.695	Volume: 270.75
Hydrophobic surface: 464.482	Hydrophilic surface: 43.99

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.