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MMsINC code: MMs02039438

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CCC[NH+](C1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H23N3/c1-15-7-2-3-8-16(15)13-23-12-6-9-17(14-23)20-21-18-10-4-5-11-19(18)22-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,21,22)/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4257 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -4.1893	SlogP: 2.51932	Reactive groups: 0

Topological Properties
Globularity: 0.0705073	Sterimol/B1: 2.29484	Sterimol/B2: 3.592	Sterimol/B3: 3.80548
Sterimol/B4: 7.20784	Sterimol/L: 18.0582

Surface and Volume Properties
Accessible surface: 588.569	Positive charged surface: 406.781	Negative charged surface: 181.788	Volume: 330.25
Hydrophobic surface: 514.533	Hydrophilic surface: 74.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02039440
IFLAB-ZINC04315326