MMsINC Database Search


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MMsINC code: MMs00786634

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1cc(ccc1C)C

InChI:

InChI=1/C20H27NO2/c1-13-3-4-14(2)18(5-13)23-12-19(22)21-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3,(H,21,22)/t15-,16+,17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0248 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.0687	SlogP: 3.76724	Reactive groups: 0

Topological Properties
Globularity: 0.0537024	Sterimol/B1: 2.13576	Sterimol/B2: 3.62244	Sterimol/B3: 3.62664
Sterimol/B4: 7.55776	Sterimol/L: 16.4737

Surface and Volume Properties
Accessible surface: 585.02	Positive charged surface: 426.535	Negative charged surface: 158.485	Volume: 319.125
Hydrophobic surface: 551.734	Hydrophilic surface: 33.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.