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MMsINC code: MMs03215547

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

Oc1ccc(cc1)-c1n(c2c(cc(O)cc2)c1C)CCCCCCN1CC1

InChI:

InChI=1/C23H28N2O2/c1-17-21-16-20(27)10-11-22(21)25(13-5-3-2-4-12-24-14-15-24)23(17)18-6-8-19(26)9-7-18/h6-11,16,26-27H,2-5,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9406 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.25435	SlogP: 5.17032	Reactive groups: 1

Topological Properties
Globularity: 0.0676064	Sterimol/B1: 2.47393	Sterimol/B2: 4.68007	Sterimol/B3: 7.09637
Sterimol/B4: 7.371	Sterimol/L: 17.305

Surface and Volume Properties
Accessible surface: 685.116	Positive charged surface: 448.559	Negative charged surface: 231.156	Volume: 382.375
Hydrophobic surface: 571.358	Hydrophilic surface: 113.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03215548
PUBCHEM-ZINC05159768