MMsINC Database Search


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MMsINC code: MMs03319261

Type: Ionized
Formula: C₂₁H₂₈N+

SMILES:

[NH+]1(CCC(CC1)(c1ccccc1)c1ccccc1)C(CC)C

InChI:

InChI=1/C21H27N/c1-3-18(2)22-16-14-21(15-17-22,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6323 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.219	SlogP: 3.4499	Reactive groups: 0

Topological Properties
Globularity: 0.180521	Sterimol/B1: 2.63694	Sterimol/B2: 3.50719	Sterimol/B3: 4.09824
Sterimol/B4: 8.71233	Sterimol/L: 13.9221

Surface and Volume Properties
Accessible surface: 565.589	Positive charged surface: 379.57	Negative charged surface: 186.019	Volume: 335.75
Hydrophobic surface: 518.495	Hydrophilic surface: 47.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03319260
PUBCHEM-ZINC05599261