MMsINC Database Search


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MMsINC code: MMs00760200

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(Nc1ccccc1)NCCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H26N2O/c22-18(21-17-4-2-1-3-5-17)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,22)/t14-,15+,16-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2628 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -6.28803	SlogP: 4.4146	Reactive groups: 0

Topological Properties
Globularity: 0.0580004	Sterimol/B1: 3.20919	Sterimol/B2: 3.88052	Sterimol/B3: 3.89723
Sterimol/B4: 4.8477	Sterimol/L: 17.1289

Surface and Volume Properties
Accessible surface: 550.867	Positive charged surface: 403.09	Negative charged surface: 147.776	Volume: 305.25
Hydrophobic surface: 484.229	Hydrophilic surface: 66.638

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

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.