MMsINC Database Search


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MMsINC code: MMs00711048

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

Oc1cc(C)c(cc1Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C21H19NO/c1-14-11-16(21(23)12-15(14)2)13-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,23H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.889 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.76926	SlogP: 5.43164	Reactive groups: 0

Topological Properties
Globularity: 0.121512	Sterimol/B1: 3.36464	Sterimol/B2: 4.14539	Sterimol/B3: 4.58034
Sterimol/B4: 7.2017	Sterimol/L: 13.2029

Surface and Volume Properties
Accessible surface: 531.376	Positive charged surface: 299.383	Negative charged surface: 221.714	Volume: 309.125
Hydrophobic surface: 501.948	Hydrophilic surface: 29.428

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.