MMsINC Database Search


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MMsINC code: MMs00078236

Type: Tautomer
Formula: C₁₄H₂₁N₃+2

SMILES:

[nH+]1c2c(cccc2)c(NCC[NH+](C)C)cc1C

InChI:

InChI=1/C14H19N3/c1-11-10-14(15-8-9-17(2)3)12-6-4-5-7-13(12)16-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5926 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -1.93238	SlogP: 0.51872	Reactive groups: 0

Topological Properties
Globularity: 0.0314365	Sterimol/B1: 1.97038	Sterimol/B2: 2.81424	Sterimol/B3: 3.4534
Sterimol/B4: 8.97337	Sterimol/L: 14.6424

Surface and Volume Properties
Accessible surface: 504.254	Positive charged surface: 388.598	Negative charged surface: 110.76	Volume: 256.25
Hydrophobic surface: 405.633	Hydrophilic surface: 98.621

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:

Parent related molecule:

MMs00078235
ASINEX-ZINC00120729