MMsINC Database Search


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MMsINC code: MMs01237670

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C20H21NO/c1-11-12(2)14(4)17(15(5)13(11)3)10-18-16-8-6-7-9-19(16)21-20(18)22/h6-10H,1-5H3,(H,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.737 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -6.36228	SlogP: 4.7214	Reactive groups: 0

Topological Properties
Globularity: 0.22578	Sterimol/B1: 3.46376	Sterimol/B2: 3.7808	Sterimol/B3: 4.88897
Sterimol/B4: 6.3387	Sterimol/L: 13.0756

Surface and Volume Properties
Accessible surface: 512.362	Positive charged surface: 310.796	Negative charged surface: 201.566	Volume: 302.25
Hydrophobic surface: 434.05	Hydrophilic surface: 78.312

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