MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02302150

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O1CCN(CC1)C(C(O)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-19(21,17-10-6-3-7-11-17)18(16-8-4-2-5-9-16)20-12-14-22-15-13-20/h2-11,18,21H,12-15H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.09 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.44038	SlogP: 3.3746	Reactive groups: 0

Topological Properties
Globularity: 0.198868	Sterimol/B1: 2.19456	Sterimol/B2: 3.4139	Sterimol/B3: 4.10865
Sterimol/B4: 8.84967	Sterimol/L: 13.4472

Surface and Volume Properties
Accessible surface: 510.834	Positive charged surface: 354.376	Negative charged surface: 156.458	Volume: 303.75
Hydrophobic surface: 462.055	Hydrophilic surface: 48.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.