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MMsINC code: MMs02829667

Type: Ionized
Formula: C₂₅H₃₃N₂O₂+

SMILES:

Oc1ccc(cc1)-c1n(c2c(cc(O)cc2)c1C)CCCCCC[NH+]1CCCC1

InChI:

InChI=1/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3321 kcal/mol

Physical Properties
Molecular Weight: 393.551 g/mol	logS: -4.6335	SlogP: 4.53342	Reactive groups: 0

Topological Properties
Globularity: 0.0471478	Sterimol/B1: 2.53018	Sterimol/B2: 4.58962	Sterimol/B3: 6.41701
Sterimol/B4: 7.50542	Sterimol/L: 19.1814

Surface and Volume Properties
Accessible surface: 731.285	Positive charged surface: 532.352	Negative charged surface: 193.409	Volume: 421
Hydrophobic surface: 605.482	Hydrophilic surface: 125.803

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02829666
PUBCHEM-ZINC01914469