MMsINC Database Search


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MMsINC code: MMs02364667

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O1C2C(C3N(c4c(CC3)cccc4)C1)CCC2

InChI:

InChI=1/C15H19NO/c1-2-6-13-11(4-1)8-9-14-12-5-3-7-15(12)17-10-16(13)14/h1-2,4,6,12,14-15H,3,5,7-10H2/t12-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.707 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -2.52539	SlogP: 2.96417	Reactive groups: 0

Topological Properties
Globularity: 0.0568859	Sterimol/B1: 2.58114	Sterimol/B2: 3.30965	Sterimol/B3: 4.00065
Sterimol/B4: 4.52389	Sterimol/L: 13.377

Surface and Volume Properties
Accessible surface: 435.094	Positive charged surface: 310.096	Negative charged surface: 124.998	Volume: 234.75
Hydrophobic surface: 406.125	Hydrophilic surface: 28.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.