MMsINC Database Search


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MMsINC code: MMs00081855

Type: Neutral
Formula: C₁₇H₂₅N₃+2

SMILES:

[nH+]1c2c(CCC2)c(NCC[NH+](C)C)c2cc(ccc12)C

InChI:

InChI=1/C17H23N3/c1-12-7-8-16-14(11-12)17(18-9-10-20(2)3)13-5-4-6-15(13)19-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5605 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -2.6665	SlogP: 1.00736	Reactive groups: 0

Topological Properties
Globularity: 0.0674243	Sterimol/B1: 2.42524	Sterimol/B2: 2.95199	Sterimol/B3: 3.45762
Sterimol/B4: 10.2256	Sterimol/L: 13.7222

Surface and Volume Properties
Accessible surface: 561.843	Positive charged surface: 453.09	Negative charged surface: 103.894	Volume: 297.375
Hydrophobic surface: 451.723	Hydrophilic surface: 110.12

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00081857
ASINEX-ZINC00142596