MMsINC Database Search


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MMsINC code: MMs03093655

Type: Neutral
Formula: C₂₅H₃₀NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC#CC[N+]1(CCCCC1)CC=C

InChI:

InChI=1/C25H30NO/c1-2-18-26(19-10-5-11-20-26)21-12-13-22-27-25(23-14-6-3-7-15-23)24-16-8-4-9-17-24/h2-4,6-9,14-17,25H,1,5,10-11,18-22H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7612 kcal/mol

Physical Properties
Molecular Weight: 360.521 g/mol	logS: -5.21511	SlogP: 5.07821	Reactive groups: 0

Topological Properties
Globularity: 0.0773909	Sterimol/B1: 2.54856	Sterimol/B2: 2.56665	Sterimol/B3: 5.2455
Sterimol/B4: 9.38931	Sterimol/L: 16.8052

Surface and Volume Properties
Accessible surface: 688.829	Positive charged surface: 451.021	Negative charged surface: 237.807	Volume: 395.75
Hydrophobic surface: 605.159	Hydrophilic surface: 83.67

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.