MMsINC Database Search


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MMsINC code: MMs01084827

Type: Neutral
Formula: C₁₄H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC)c1N1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.5504 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.28471	SlogP: 2.732	Reactive groups: 0

Topological Properties
Globularity: 0.118196	Sterimol/B1: 2.2573	Sterimol/B2: 2.55068	Sterimol/B3: 4.77989
Sterimol/B4: 7.41699	Sterimol/L: 13.7052

Surface and Volume Properties
Accessible surface: 466.112	Positive charged surface: 348.639	Negative charged surface: 117.473	Volume: 246.5
Hydrophobic surface: 408.239	Hydrophilic surface: 57.873

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

MMs01084828
CHEMSTAR-ZINC03158761