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MMsINC code: MMs03712425

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

Oc1ccc(cc1)CCC(NC1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C23H23NO/c1-16(10-11-17-12-14-18(25)15-13-17)24-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-16,23-25H,10-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5072 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.67056	SlogP: 5.16837	Reactive groups: 0

Topological Properties
Globularity: 0.168704	Sterimol/B1: 2.23761	Sterimol/B2: 2.26364	Sterimol/B3: 6.643
Sterimol/B4: 8.9746	Sterimol/L: 16.5665

Surface and Volume Properties
Accessible surface: 606.157	Positive charged surface: 346.456	Negative charged surface: 248.614	Volume: 345.25
Hydrophobic surface: 528.988	Hydrophilic surface: 77.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03712426
PUBCHEM-ZINC06408864