MMsINC Database Search


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MMsINC code: MMs03918024

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(Cc1cccc(\C=C/c2c(C)c(CO)c(nc2C)C)c1C)C

InChI:

InChI=1/C20H25NO2/c1-13-17(7-6-8-18(13)12-23-5)9-10-19-14(2)20(11-22)16(4)21-15(19)3/h6-10,22H,11-12H2,1-5H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.888 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.14931	SlogP: 4.65718	Reactive groups: 0

Topological Properties
Globularity: 0.193316	Sterimol/B1: 3.08036	Sterimol/B2: 3.1211	Sterimol/B3: 5.60281
Sterimol/B4: 6.67284	Sterimol/L: 14.6321

Surface and Volume Properties
Accessible surface: 570.575	Positive charged surface: 415.695	Negative charged surface: 154.88	Volume: 326.25
Hydrophobic surface: 500.188	Hydrophilic surface: 70.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.