MMsINC Database Search


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MMsINC code: MMs02819280

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O1c2c(C=CC1(C)C)c1n(c3c(cc(OC)cc3)c1cc2C)C

InChI:

InChI=1/C20H21NO2/c1-12-10-16-15-11-13(22-5)6-7-17(15)21(4)18(16)14-8-9-20(2,3)23-19(12)14/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.382 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.95934	SlogP: 5.19192	Reactive groups: 0

Topological Properties
Globularity: 0.0369467	Sterimol/B1: 2.24942	Sterimol/B2: 2.53598	Sterimol/B3: 3.98775
Sterimol/B4: 8.24114	Sterimol/L: 16.7809

Surface and Volume Properties
Accessible surface: 549.309	Positive charged surface: 376.835	Negative charged surface: 161.381	Volume: 311
Hydrophobic surface: 493.456	Hydrophilic surface: 55.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.