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MMsINC code: MMs02039267

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)Cc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7175 kcal/mol

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

Topological Properties
Globularity: 0.0707286	Sterimol/B1: 2.12744	Sterimol/B2: 3.78393	Sterimol/B3: 4.50993
Sterimol/B4: 6.62792	Sterimol/L: 17.9282

Surface and Volume Properties
Accessible surface: 598.573	Positive charged surface: 426.149	Negative charged surface: 172.424	Volume: 329.875
Hydrophobic surface: 518.984	Hydrophilic surface: 79.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02039269
IFLAB-ZINC04315207