MMsINC Database Search


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MMsINC code: MMs00505800

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

OC(C#Cc1ccc(cc1)C(=O)NC1CCCCC1)(C)C

InChI:

InChI=1/C18H23NO2/c1-18(2,21)13-12-14-8-10-15(11-9-14)17(20)19-16-6-4-3-5-7-16/h8-11,16,21H,3-7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0046 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.35583	SlogP: 2.87151	Reactive groups: 0

Topological Properties
Globularity: 0.0335935	Sterimol/B1: 2.17129	Sterimol/B2: 3.07783	Sterimol/B3: 3.70598
Sterimol/B4: 5.83906	Sterimol/L: 18.9427

Surface and Volume Properties
Accessible surface: 591.011	Positive charged surface: 395.015	Negative charged surface: 195.996	Volume: 303
Hydrophobic surface: 470.146	Hydrophilic surface: 120.865

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.