MMsINC Database Search


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MMsINC code: MMs00796721

Type: Neutral
Formula: C₁₈H₂₅N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C18H23N3/c1-2-16-6-8-17(9-7-16)15-20-11-13-21(14-12-20)18-5-3-4-10-19-18/h3-10H,2,11-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2141 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -3.1204	SlogP: 1.23457	Reactive groups: 0

Topological Properties
Globularity: 0.0521317	Sterimol/B1: 3.24606	Sterimol/B2: 3.99668	Sterimol/B3: 4.01624
Sterimol/B4: 4.76512	Sterimol/L: 18.9012

Surface and Volume Properties
Accessible surface: 569.691	Positive charged surface: 438.999	Negative charged surface: 130.692	Volume: 309.625
Hydrophobic surface: 475.367	Hydrophilic surface: 94.324

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

MMs00796723
CHEMBRIDGE-ZINC04838204