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MMsINC code: MMs00779571

Type: Ionized
Formula: C₂₆H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H28N2O/c1-2-21-8-10-22(11-9-21)20-27-16-18-28(19-17-27)26(29)25-14-12-24(13-15-25)23-6-4-3-5-7-23/h3-15H,2,16-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.369 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -6.63078	SlogP: 3.72327	Reactive groups: 0

Topological Properties
Globularity: 0.0424398	Sterimol/B1: 3.03178	Sterimol/B2: 3.75627	Sterimol/B3: 3.78069
Sterimol/B4: 8.84763	Sterimol/L: 20.9544

Surface and Volume Properties
Accessible surface: 722.308	Positive charged surface: 478.88	Negative charged surface: 238.081	Volume: 412.25
Hydrophobic surface: 648.885	Hydrophilic surface: 73.423

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

search links for this molecule:

Parent related molecule:

MMs00779570
CHEMBRIDGE-ZINC04715790