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MMsINC code: MMs00528639

Type: Neutral
Formula: C₁₈H₂₅N₃+2

SMILES:

[nH+]1c2c(CCCC2)c(N2CC[NH+](CC2)C)c2c1cccc2

InChI:

InChI=1/C18H23N3/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)19-17-9-5-3-7-15(17)18/h2,4,6,8H,3,5,7,9-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.828 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -2.98759	SlogP: 0.86734	Reactive groups: 0

Topological Properties
Globularity: 0.10497	Sterimol/B1: 3.57847	Sterimol/B2: 3.61955	Sterimol/B3: 5.83546
Sterimol/B4: 6.58675	Sterimol/L: 13.3666

Surface and Volume Properties
Accessible surface: 520.369	Positive charged surface: 426.599	Negative charged surface: 89.7285	Volume: 304.875
Hydrophobic surface: 436.299	Hydrophilic surface: 84.07

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

MMs00528640
CHEMBLOCK-ZINC01699154