MMsINC Database Search


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MMsINC code: MMs00644084

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O1C(CN(CC1C)CCCc1ccccc1)C

InChI:

InChI=1/C15H23NO/c1-13-11-16(12-14(2)17-13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1559 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -2.46547	SlogP: 2.72837	Reactive groups: 0

Topological Properties
Globularity: 0.0888833	Sterimol/B1: 2.82396	Sterimol/B2: 3.58416	Sterimol/B3: 3.83855
Sterimol/B4: 5.33899	Sterimol/L: 15.7266

Surface and Volume Properties
Accessible surface: 504.744	Positive charged surface: 360.389	Negative charged surface: 144.355	Volume: 259.75
Hydrophobic surface: 451.485	Hydrophilic surface: 53.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00644085
CHEMBRIDGE-ZINC00757516