MMsINC Database Search


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MMsINC code: MMs02230281

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

OC1c2c(CCC1N1CCCCC1)ccc1c2cccc1

InChI:

InChI=1/C19H23NO/c21-19-17(20-12-4-1-5-13-20)11-10-15-9-8-14-6-2-3-7-16(14)18(15)19/h2-3,6-9,17,19,21H,1,4-5,10-13H2/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0596 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.07146	SlogP: 3.76937	Reactive groups: 0

Topological Properties
Globularity: 0.0676372	Sterimol/B1: 3.21944	Sterimol/B2: 3.50514	Sterimol/B3: 3.64727
Sterimol/B4: 6.74845	Sterimol/L: 14.892

Surface and Volume Properties
Accessible surface: 510.5	Positive charged surface: 344.22	Negative charged surface: 155.209	Volume: 290.875
Hydrophobic surface: 483.06	Hydrophilic surface: 27.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02230282
NCID-ZINC01569696