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MMsINC code: MMs02039256

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)C(C)c1ccccc1)cccc2

InChI:

InChI=1/C20H23N3/c1-15(16-7-3-2-4-8-16)23-13-11-17(12-14-23)20-21-18-9-5-6-10-19(18)22-20/h2-10,15,17H,11-14H2,1H3,(H,21,22)/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.565 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -4.04259	SlogP: 2.601	Reactive groups: 0

Topological Properties
Globularity: 0.0858139	Sterimol/B1: 2.47881	Sterimol/B2: 2.67889	Sterimol/B3: 4.81971
Sterimol/B4: 6.77605	Sterimol/L: 17.5282

Surface and Volume Properties
Accessible surface: 580.383	Positive charged surface: 410.686	Negative charged surface: 169.697	Volume: 327.625
Hydrophobic surface: 493.204	Hydrophilic surface: 87.179

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

MMs02039257
IFLAB-ZINC04315201