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MMsINC code: MMs01691821

Type: Neutral
Formula: C₂₁H₂₇N₃+2

SMILES:

[NH2+](Cc1c2c([nH]c1)cccc2)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H25N3/c1-2-6-17(7-3-1)16-24-12-10-19(11-13-24)22-14-18-15-23-21-9-5-4-8-20(18)21/h1-9,15,19,22-23H,10-14,16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1724 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -3.58467	SlogP: 2.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0513399	Sterimol/B1: 3.22689	Sterimol/B2: 3.59986	Sterimol/B3: 3.66386
Sterimol/B4: 5.74174	Sterimol/L: 19.0491

Surface and Volume Properties
Accessible surface: 621.639	Positive charged surface: 429.46	Negative charged surface: 188.501	Volume: 348.75
Hydrophobic surface: 534.257	Hydrophilic surface: 87.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs01691822
ENAMINE-ZINC06650981