MMsINC Database Search


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MMsINC code: MMs01606184

Type: Neutral
Formula: C₁₈H₂₁N₃+2

SMILES:

[nH+]1ccn(c1)-c1ccc(cc1)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C18H19N3/c1-15-2-4-16(5-3-15)12-20-13-17-6-8-18(9-7-17)21-11-10-19-14-21/h2-11,14,20H,12-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3048 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.64051	SlogP: 2.39622	Reactive groups: 0

Topological Properties
Globularity: 0.0772586	Sterimol/B1: 2.30678	Sterimol/B2: 3.32269	Sterimol/B3: 4.32548
Sterimol/B4: 6.51858	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 570.839	Positive charged surface: 422.026	Negative charged surface: 148.813	Volume: 301.125
Hydrophobic surface: 430.54	Hydrophilic surface: 140.299

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

MMs01606186
ENAMINE-ZINC05268614