MMsINC Database Search


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MMsINC code: MMs02267802

Type: Neutral
Formula: C₂₆H₂₆NO₂+

SMILES:

O(C)c1cc2c(cc1OC)CC[N+](C)=C2C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H26NO2/c1-27-15-14-21-16-25(28-2)26(29-3)18-23(21)24(27)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-18H,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.902 kcal/mol

Physical Properties
Molecular Weight: 384.499 g/mol	logS: -5.99002	SlogP: 4.64046	Reactive groups: 0

Topological Properties
Globularity: 0.207092	Sterimol/B1: 2.5717	Sterimol/B2: 2.64506	Sterimol/B3: 7.03317
Sterimol/B4: 8.96048	Sterimol/L: 16.659

Surface and Volume Properties
Accessible surface: 650.376	Positive charged surface: 478.594	Negative charged surface: 171.781	Volume: 397.875
Hydrophobic surface: 630.248	Hydrophilic surface: 20.128

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: no related molecules available.