MMsINC Database Search


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MMsINC code: MMs03307455

Type: Ionized
Formula: C₂₃H₂₆N+

SMILES:

[NH+](C(c1ccccc1)(c1ccccc1)c1ccccc1)(CC)CC

InChI:

InChI=1/C23H25N/c1-3-24(4-2)23(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.364 kcal/mol

Physical Properties
Molecular Weight: 316.468 g/mol	logS: -5.42216	SlogP: 4.2147	Reactive groups: 0

Topological Properties
Globularity: 0.779735	Sterimol/B1: 2.13138	Sterimol/B2: 3.15859	Sterimol/B3: 7.80229
Sterimol/B4: 8.01553	Sterimol/L: 12.1316

Surface and Volume Properties
Accessible surface: 565.181	Positive charged surface: 354.87	Negative charged surface: 210.311	Volume: 358
Hydrophobic surface: 522.963	Hydrophilic surface: 42.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03307454
PUBCHEM-ZINC05561488