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MMsINC code: MMs01701191

Type: Neutral
Formula: C₂₄H₂₉N₂O₃+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1c2cc(OC)ccc2ccc1O

InChI:

InChI=1/C24H28N2O3/c1-3-29-24-7-5-4-6-22(24)26-14-12-25(13-15-26)17-21-20-16-19(28-2)10-8-18(20)9-11-23(21)27/h4-11,16,27H,3,12-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.627 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.04643	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0610143	Sterimol/B1: 2.84224	Sterimol/B2: 3.15958	Sterimol/B3: 3.88626
Sterimol/B4: 9.01931	Sterimol/L: 17.2477

Surface and Volume Properties
Accessible surface: 672.964	Positive charged surface: 495.453	Negative charged surface: 168.787	Volume: 400.75
Hydrophobic surface: 589.498	Hydrophilic surface: 83.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01701192
ENAMINE-ZINC06831426