MMsINC Database Search


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MMsINC code: MMs02302139

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

OCCN(C(Cc1ccccc1)C1CCC=CC1)CCO

InChI:

InChI=1/C18H27NO2/c20-13-11-19(12-14-21)18(17-9-5-2-6-10-17)15-16-7-3-1-4-8-16/h1-5,7-8,17-18,20-21H,6,9-15H2/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.468 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -1.92277	SlogP: 2.24057	Reactive groups: 0

Topological Properties
Globularity: 0.168528	Sterimol/B1: 2.87389	Sterimol/B2: 3.58217	Sterimol/B3: 3.79206
Sterimol/B4: 7.62507	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 506.477	Positive charged surface: 384.981	Negative charged surface: 121.495	Volume: 304.5
Hydrophobic surface: 412.453	Hydrophilic surface: 94.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02302140
NCID-ZINC01666012