MMsINC Database Search


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MMsINC code: MMs00257210

Type: Ionized
Formula: C₁₆H₂₂N₃+

SMILES:

[NH+](CCNc1c2CCCc2nc2c1cccc2)(C)C

InChI:

InChI=1/C16H21N3/c1-19(2)11-10-17-16-12-6-3-4-8-14(12)18-15-9-5-7-13(15)16/h3-4,6,8H,5,7,9-11H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5182 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -2.21697	SlogP: 1.27984	Reactive groups: 0

Topological Properties
Globularity: 0.141205	Sterimol/B1: 2.3487	Sterimol/B2: 3.60405	Sterimol/B3: 5.01678
Sterimol/B4: 7.60505	Sterimol/L: 13.4345

Surface and Volume Properties
Accessible surface: 506.744	Positive charged surface: 398.956	Negative charged surface: 103.909	Volume: 278
Hydrophobic surface: 410.322	Hydrophilic surface: 96.422

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

search links for this molecule:

Parent related molecule:

MMs00257208
ASINEX-ZINC01780063