MMsINC Database Search


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MMsINC code: MMs00256726

Type: Neutral
Formula: C₁₆H₂₅N₃+2

SMILES:

[nH+]1c2c(cc(cc2)C)c(NCCC[NH+](C)C)cc1C

InChI:

InChI=1/C16H23N3/c1-12-6-7-15-14(10-12)16(11-13(2)18-15)17-8-5-9-19(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8826 kcal/mol

Physical Properties
Molecular Weight: 259.397 g/mol	logS: -2.60807	SlogP: 1.21724	Reactive groups: 0

Topological Properties
Globularity: 0.0284773	Sterimol/B1: 1.969	Sterimol/B2: 2.99537	Sterimol/B3: 3.43436
Sterimol/B4: 9.88125	Sterimol/L: 15.7857

Surface and Volume Properties
Accessible surface: 560.015	Positive charged surface: 440.031	Negative charged surface: 114.806	Volume: 291.25
Hydrophobic surface: 461.977	Hydrophilic surface: 98.038

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

MMs00256728
ASINEX-ZINC01771940