MMsINC Database Search


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MMsINC code: MMs02578718

Type: Neutral
Formula: C₂₀H₂₁O₂+

SMILES:

[o+]1c2c(cc(C)c(c2)C)c(OCC)cc1-c1ccc(cc1)C

InChI:

InChI=1/C20H21O2/c1-5-21-19-12-18(16-8-6-13(2)7-9-16)22-20-11-15(4)14(3)10-17(19)20/h6-12H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1134 kcal/mol

Physical Properties
Molecular Weight: 293.386 g/mol	logS: -7.29899	SlogP: 5.70486	Reactive groups: 0

Topological Properties
Globularity: 0.0130026	Sterimol/B1: 2.31732	Sterimol/B2: 2.37588	Sterimol/B3: 2.50873
Sterimol/B4: 10.6768	Sterimol/L: 15.8899

Surface and Volume Properties
Accessible surface: 578.347	Positive charged surface: 355.56	Negative charged surface: 211.134	Volume: 308
Hydrophobic surface: 535.662	Hydrophilic surface: 42.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.