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MMsINC code: MMs01413348

Type: Neutral
Formula: C₂₄H₂₈NO₃+

SMILES:

O(CC(O)C[NH+](Cc1ccc(OCC=C)cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H27NO3/c1-3-15-27-22-13-11-19(12-14-22)16-25(2)17-21(26)18-28-24-10-6-8-20-7-4-5-9-23(20)24/h3-14,21,26H,1,15-18H2,2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9351 kcal/mol

Physical Properties
Molecular Weight: 378.492 g/mol	logS: -5.29861	SlogP: 3.1256	Reactive groups: 0

Topological Properties
Globularity: 0.0200772	Sterimol/B1: 2.3545	Sterimol/B2: 2.41321	Sterimol/B3: 4.25538
Sterimol/B4: 9.28186	Sterimol/L: 21.6357

Surface and Volume Properties
Accessible surface: 720.94	Positive charged surface: 469.104	Negative charged surface: 240.353	Volume: 397.125
Hydrophobic surface: 603.57	Hydrophilic surface: 117.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01413349
ENAMINE-ZINC03390784