MMsINC Database Search


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MMsINC code: MMs03340837

Type: Ionized
Formula: C₁₄H₂₀N₃+

SMILES:

[NH+](CCCNc1nccc2c1cccc2)(C)C

InChI:

InChI=1/C14H19N3/c1-17(2)11-5-9-15-14-13-7-4-3-6-12(13)8-10-16-14/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6372 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -2.18761	SlogP: 1.1813	Reactive groups: 0

Topological Properties
Globularity: 0.0250125	Sterimol/B1: 2.41024	Sterimol/B2: 3.54481	Sterimol/B3: 3.77627
Sterimol/B4: 6.40821	Sterimol/L: 15.8524

Surface and Volume Properties
Accessible surface: 500.728	Positive charged surface: 391.192	Negative charged surface: 97.925	Volume: 253.5
Hydrophobic surface: 414.449	Hydrophilic surface: 86.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03340836
PUBCHEM-ZINC05668160