MMsINC Database Search


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MMsINC code: MMs01823264

Type: Neutral
Formula: C₂₃H₃₀N+

SMILES:

[N+](C(C#CCC(c1ccccc1)c1ccccc1)C)(CC)(CC)C

InChI:

InChI=1/C23H30N/c1-5-24(4,6-2)20(3)14-13-19-23(21-15-9-7-10-16-21)22-17-11-8-12-18-22/h7-12,15-18,20,23H,5-6,19H2,1-4H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.573 kcal/mol

Physical Properties
Molecular Weight: 320.5 g/mol	logS: -5.24857	SlogP: 5.08691	Reactive groups: 0

Topological Properties
Globularity: 0.136096	Sterimol/B1: 2.6701	Sterimol/B2: 4.85047	Sterimol/B3: 5.60816
Sterimol/B4: 5.82604	Sterimol/L: 17.0274

Surface and Volume Properties
Accessible surface: 623.678	Positive charged surface: 416.803	Negative charged surface: 206.875	Volume: 362.625
Hydrophobic surface: 534.987	Hydrophilic surface: 88.691

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.