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MMsINC code: MMs02817964

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C23H26N2O2/c26-23(27-16-15-24-13-7-2-8-14-24)22-17-20-11-5-6-12-21(20)25(22)18-19-9-3-1-4-10-19/h1,3-6,9-12,17H,2,7-8,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3588 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.49899	SlogP: 3.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0865391	Sterimol/B1: 2.73965	Sterimol/B2: 3.1563	Sterimol/B3: 5.00475
Sterimol/B4: 9.74687	Sterimol/L: 15.8542

Surface and Volume Properties
Accessible surface: 646.526	Positive charged surface: 441.323	Negative charged surface: 200.061	Volume: 376.125
Hydrophobic surface: 598.287	Hydrophilic surface: 48.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02817963
PUBCHEM-ZINC01654523