MMsINC Database Search


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MMsINC code: MMs00746550

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(CCn1c2c(c3c1cccc3)cccc2)c1ccccc1C

InChI:

InChI=1/C21H19NO/c1-16-8-2-7-13-21(16)23-15-14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2881 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.42066	SlogP: 5.44832	Reactive groups: 0

Topological Properties
Globularity: 0.120096	Sterimol/B1: 1.99272	Sterimol/B2: 5.95415	Sterimol/B3: 5.97905
Sterimol/B4: 6.76766	Sterimol/L: 14.9279

Surface and Volume Properties
Accessible surface: 568.945	Positive charged surface: 319.546	Negative charged surface: 238.989	Volume: 313.25
Hydrophobic surface: 568.168	Hydrophilic surface: 0.77700000000004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.