MMsINC Database Search


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MMsINC code: MMs01632474

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c1-23-18-4-2-14(3-5-18)13-21-19(22)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h2-5,15-17H,6-13H2,1H3,(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)=74.5675 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -6.12138	SlogP: 4.1843	Reactive groups: 0

Topological Properties
Globularity: 0.0627375	Sterimol/B1: 3.05144	Sterimol/B2: 3.54583	Sterimol/B3: 4.29731
Sterimol/B4: 4.94337	Sterimol/L: 18.3638

Surface and Volume Properties
Accessible surface: 582.392	Positive charged surface: 454.669	Negative charged surface: 127.724	Volume: 321.625
Hydrophobic surface: 537.488	Hydrophilic surface: 44.904

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.