MMsINC Database Search


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MMsINC code: MMs00711435

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

OCCc1c2c(n(Cc3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H21NO/c25-16-15-21-20-13-7-8-14-22(20)24(17-18-9-3-1-4-10-18)23(21)19-11-5-2-6-12-19/h1-14,25H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6566 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.56436	SlogP: 5.15777	Reactive groups: 0

Topological Properties
Globularity: 0.175888	Sterimol/B1: 2.20244	Sterimol/B2: 5.3008	Sterimol/B3: 6.13408
Sterimol/B4: 7.69247	Sterimol/L: 14.1672

Surface and Volume Properties
Accessible surface: 578.106	Positive charged surface: 340.24	Negative charged surface: 233.352	Volume: 340.25
Hydrophobic surface: 513.274	Hydrophilic surface: 64.832

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.