MMsINC Database Search


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MMsINC code: MMs01016314

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C(CC)c1nc2c(n1CC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O/c1-4-18(22-15-10-8-9-14(3)13-15)19-20-16-11-6-7-12-17(16)21(19)5-2/h6-13,18H,4-5H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7251 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.6788	SlogP: 5.25662	Reactive groups: 0

Topological Properties
Globularity: 0.117227	Sterimol/B1: 2.45995	Sterimol/B2: 3.44377	Sterimol/B3: 5.79048
Sterimol/B4: 6.46172	Sterimol/L: 16.0322

Surface and Volume Properties
Accessible surface: 558.475	Positive charged surface: 347.383	Negative charged surface: 211.092	Volume: 310.75
Hydrophobic surface: 496.435	Hydrophilic surface: 62.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.