MMsINC Database Search


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MMsINC code: MMs03236606

Type: Neutral
Formula: C₂₆H₃₁N₂O+

SMILES:

O=C(NCCCC)c1[n+](CCCC)c(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H30N2O/c1-3-5-17-27-26(29)25-20-23(21-13-9-7-10-14-21)19-24(28(25)18-6-4-2)22-15-11-8-12-16-22/h7-16,19-20H,3-6,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.994 kcal/mol

Physical Properties
Molecular Weight: 387.547 g/mol	logS: -7.20537	SlogP: 5.9045	Reactive groups: 0

Topological Properties
Globularity: 0.0515815	Sterimol/B1: 3.11254	Sterimol/B2: 4.01337	Sterimol/B3: 6.76352
Sterimol/B4: 9.63521	Sterimol/L: 18.3178

Surface and Volume Properties
Accessible surface: 715.959	Positive charged surface: 447.504	Negative charged surface: 255.427	Volume: 411.25
Hydrophobic surface: 631.475	Hydrophilic surface: 84.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.