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MMsINC code: MMs01172624

Type: Neutral
Formula: C₂₄H₂₉N₂O₃+

SMILES:

O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1)CCOC)C

InChI:

InChI=1/C24H28N2O3/c1-28-16-15-25(18-21-11-6-7-13-23(21)24(27)29-2)19-22-12-8-14-26(22)17-20-9-4-3-5-10-20/h3-14H,15-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4895 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -3.78226	SlogP: 3.3537	Reactive groups: 0

Topological Properties
Globularity: 0.249561	Sterimol/B1: 2.40197	Sterimol/B2: 3.22284	Sterimol/B3: 6.98419
Sterimol/B4: 8.81069	Sterimol/L: 16.8911

Surface and Volume Properties
Accessible surface: 654.659	Positive charged surface: 464.278	Negative charged surface: 190.382	Volume: 409
Hydrophobic surface: 621.093	Hydrophilic surface: 33.566

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

MMs01172625
COMGENEX-ZINC05073181