MMsINC Database Search


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MMsINC code: MMs02301023

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

OC(C(NCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-2-3-14-19-17(15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7388 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.73494	SlogP: 4.042	Reactive groups: 0

Topological Properties
Globularity: 0.190049	Sterimol/B1: 2.34117	Sterimol/B2: 3.53531	Sterimol/B3: 3.67728
Sterimol/B4: 10.137	Sterimol/L: 14.1827

Surface and Volume Properties
Accessible surface: 544.593	Positive charged surface: 348.488	Negative charged surface: 196.105	Volume: 293.5
Hydrophobic surface: 490.202	Hydrophilic surface: 54.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02301024
NCID-ZINC01664842