MMsINC Database Search


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MMsINC code: MMs00817053

Type: Neutral
Formula: C₁₈H₂₅N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.042 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -3.0791	SlogP: 1.28904	Reactive groups: 0

Topological Properties
Globularity: 0.0593671	Sterimol/B1: 2.10582	Sterimol/B2: 3.39368	Sterimol/B3: 3.56762
Sterimol/B4: 7.56272	Sterimol/L: 16.4249

Surface and Volume Properties
Accessible surface: 561.273	Positive charged surface: 416.059	Negative charged surface: 145.213	Volume: 310.5
Hydrophobic surface: 489.589	Hydrophilic surface: 71.684

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

MMs00817055
CHEMBRIDGE-ZINC04978300