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MMsINC code: MMs01178375

Type: Neutral
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CN(Cc1ccccc1)C(=O)CC[NH+]1CCCCC1

InChI:

InChI=1/C23H28N2O3/c26-23(11-14-24-12-5-2-6-13-24)25(16-19-7-3-1-4-8-19)17-20-9-10-21-22(15-20)28-18-27-21/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2324 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -3.65759	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0798674	Sterimol/B1: 2.44852	Sterimol/B2: 3.50857	Sterimol/B3: 4.29358
Sterimol/B4: 12.7078	Sterimol/L: 16.0114

Surface and Volume Properties
Accessible surface: 676.265	Positive charged surface: 485.28	Negative charged surface: 190.985	Volume: 391.375
Hydrophobic surface: 568.821	Hydrophilic surface: 107.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01178376
COMGENEX-ZINC06676016