MMsINC Database Search


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MMsINC code: MMs03832886

Type: Neutral
Formula: C₁₄H₂₃N₃+2

SMILES:

[NH+](CC[n+]1c2c([nH]c1C)cccc2)(CC)CC

InChI:

InChI=1/C14H21N3/c1-4-16(5-2)10-11-17-12(3)15-13-8-6-7-9-14(13)17/h6-9H,4-5,10-11H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5773 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.19441	SlogP: 0.95492	Reactive groups: 0

Topological Properties
Globularity: 0.0770807	Sterimol/B1: 2.48037	Sterimol/B2: 4.39738	Sterimol/B3: 4.51096
Sterimol/B4: 5.81378	Sterimol/L: 13.646

Surface and Volume Properties
Accessible surface: 495.57	Positive charged surface: 360.432	Negative charged surface: 135.138	Volume: 263.375
Hydrophobic surface: 385.167	Hydrophilic surface: 110.403

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: no related molecules available.