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MMsINC code: MMs00644448

Type: Ionized
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(CC)c1ccccc1C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N2O2/c1-2-30-24-16-10-9-15-23(24)26(29)28-19-17-27(18-20-28)25(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,25H,2,17-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.426 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -5.36075	SlogP: 3.3111	Reactive groups: 0

Topological Properties
Globularity: 0.220277	Sterimol/B1: 2.36357	Sterimol/B2: 5.50424	Sterimol/B3: 5.85096
Sterimol/B4: 8.09975	Sterimol/L: 16.4591

Surface and Volume Properties
Accessible surface: 688.164	Positive charged surface: 437.243	Negative charged surface: 250.921	Volume: 422.25
Hydrophobic surface: 625.621	Hydrophilic surface: 62.543

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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Parent related molecule:

MMs00644447
CHEMBRIDGE-ZINC00766503