MMsINC Database Search


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MMsINC code: MMs03607669

Type: Neutral
Formula: C₁₄H₂₁N₃O+2

SMILES:

O1CC[NH+](CC1)CC[n+]1c2c([nH]c1C)cccc2

InChI:

InChI=1/C14H19N3O/c1-12-15-13-4-2-3-5-14(13)17(12)7-6-16-8-10-18-11-9-16/h2-5H,6-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8562 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.83147	SlogP: -0.05468	Reactive groups: 0

Topological Properties
Globularity: 0.0700815	Sterimol/B1: 2.159	Sterimol/B2: 3.26572	Sterimol/B3: 3.40905
Sterimol/B4: 8.16587	Sterimol/L: 14.1315

Surface and Volume Properties
Accessible surface: 493.141	Positive charged surface: 381.673	Negative charged surface: 111.469	Volume: 260.25
Hydrophobic surface: 403.407	Hydrophilic surface: 89.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.