MMsINC Database Search


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MMsINC code: MMs02255275

Type: Tautomer
Formula: C₁₆H₂₉N₃+2

SMILES:

[nH+]1ccc(cc1N(CCC)CC[NH+]1CCCCC1)C

InChI:

InChI=1/C16H27N3/c1-3-9-19(16-14-15(2)7-8-17-16)13-12-18-10-5-4-6-11-18/h7-8,14H,3-6,9-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6517 kcal/mol

Physical Properties
Molecular Weight: 263.429 g/mol	logS: -1.97157	SlogP: 1.09432	Reactive groups: 0

Topological Properties
Globularity: 0.0696532	Sterimol/B1: 2.08273	Sterimol/B2: 3.36386	Sterimol/B3: 3.48932
Sterimol/B4: 10.5858	Sterimol/L: 14.7563

Surface and Volume Properties
Accessible surface: 555.775	Positive charged surface: 460.186	Negative charged surface: 95.5891	Volume: 301.375
Hydrophobic surface: 473.027	Hydrophilic surface: 82.748

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:

MMs02255274
NCID-ZINC01602383