MMsINC Database Search


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MMsINC code: MMs00376584

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(C)c1ccc(CN2CCc3c(C2)cccc3)c(C)c1C

InChI:

InChI=1/C19H23NO/c1-14-15(2)19(21-3)9-8-17(14)12-20-11-10-16-6-4-5-7-18(16)13-20/h4-9H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5157 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.89287	SlogP: 4.40311	Reactive groups: 0

Topological Properties
Globularity: 0.142778	Sterimol/B1: 2.08846	Sterimol/B2: 3.21899	Sterimol/B3: 4.7623
Sterimol/B4: 7.62809	Sterimol/L: 14.8697

Surface and Volume Properties
Accessible surface: 538.891	Positive charged surface: 383.89	Negative charged surface: 155.001	Volume: 302.375
Hydrophobic surface: 528.647	Hydrophilic surface: 10.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00376585
ASINEX-ZINC04838217