MMsINC Database Search


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MMsINC code: MMs03340848

Type: Ionized
Formula: C₁₃H₁₈N₃+

SMILES:

[NH+](CCNc1nccc2c1cccc2)(C)C

InChI:

InChI=1/C13H17N3/c1-16(2)10-9-15-13-12-6-4-3-5-11(12)7-8-14-13/h3-8H,9-10H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6402 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -1.98584	SlogP: 0.7912	Reactive groups: 0

Topological Properties
Globularity: 0.0303168	Sterimol/B1: 2.39427	Sterimol/B2: 3.83866	Sterimol/B3: 4.17361
Sterimol/B4: 5.58129	Sterimol/L: 14.8517

Surface and Volume Properties
Accessible surface: 469.549	Positive charged surface: 361.685	Negative charged surface: 95.7056	Volume: 235.75
Hydrophobic surface: 386.271	Hydrophilic surface: 83.278

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:

MMs03340847
PUBCHEM-ZINC05668192