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MMsINC code: MMs01239481

Type: Neutral
Formula: C₂₃H₂₆NO₃+

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5242 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -5.476	SlogP: 2.53517	Reactive groups: 0

Topological Properties
Globularity: 0.133806	Sterimol/B1: 2.15125	Sterimol/B2: 4.27051	Sterimol/B3: 5.20801
Sterimol/B4: 9.12445	Sterimol/L: 17.9698

Surface and Volume Properties
Accessible surface: 655.462	Positive charged surface: 451.124	Negative charged surface: 204.338	Volume: 373.25
Hydrophobic surface: 558.992	Hydrophilic surface: 96.47

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01239482
ENAMINE-ZINC01270767