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MMsINC code: MMs02039456

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CCC[NH+](C1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H23N3/c1-15-8-10-16(11-9-15)13-23-12-4-5-17(14-23)20-21-18-6-2-3-7-19(18)22-20/h2-3,6-11,17H,4-5,12-14H2,1H3,(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)=55.9281 kcal/mol

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

Topological Properties
Globularity: 0.0609296	Sterimol/B1: 3.30324	Sterimol/B2: 3.72237	Sterimol/B3: 3.74404
Sterimol/B4: 5.15421	Sterimol/L: 18.9989

Surface and Volume Properties
Accessible surface: 597.65	Positive charged surface: 425.089	Negative charged surface: 172.561	Volume: 329.75
Hydrophobic surface: 523.698	Hydrophilic surface: 73.952

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

MMs02039458
IFLAB-ZINC04315334