MMsINC Database Search


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MMsINC code: MMs00850304

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[nH+]1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)C

InChI:

InChI=1/C17H19N3/c1-3-13-4-6-14(7-5-13)11-18-15-8-9-17-16(10-15)19-12-20(17)2/h4-10,12,18H,3,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.014 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.2277	SlogP: 3.79247	Reactive groups: 0

Topological Properties
Globularity: 0.0338115	Sterimol/B1: 3.49714	Sterimol/B2: 3.64127	Sterimol/B3: 3.64486
Sterimol/B4: 4.64593	Sterimol/L: 18.9708

Surface and Volume Properties
Accessible surface: 553.938	Positive charged surface: 413.162	Negative charged surface: 140.776	Volume: 288.875
Hydrophobic surface: 421.3	Hydrophilic surface: 132.638

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

MMs00850305
CHEMDIV-ZINC00423335