MMsINC Database Search


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MMsINC code: MMs02843372

Type: Ionized
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+]1(CCCCC1CCn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C20H24N2/c1-21-14-7-6-8-16(21)13-15-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-5,9-12,16H,6-8,13-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.38 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -4.24489	SlogP: 3.5182	Reactive groups: 0

Topological Properties
Globularity: 0.101631	Sterimol/B1: 2.27638	Sterimol/B2: 4.34894	Sterimol/B3: 5.49457
Sterimol/B4: 7.526	Sterimol/L: 14.666

Surface and Volume Properties
Accessible surface: 563.348	Positive charged surface: 387.634	Negative charged surface: 164.998	Volume: 320.5
Hydrophobic surface: 526.581	Hydrophilic surface: 36.767

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

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Parent related molecule:

MMs02843371
PUBCHEM-ZINC02001073