MMsINC Database Search


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MMsINC code: MMs02199923

Type: Neutral
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C13H17N3O2/c14-13(18)11-4-8-15(9-5-11)10-12(17)16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7,10H2,(H-,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5427 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.06921	SlogP: 0.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0801075	Sterimol/B1: 2.55069	Sterimol/B2: 3.27595	Sterimol/B3: 4.01025
Sterimol/B4: 4.8429	Sterimol/L: 15.4397

Surface and Volume Properties
Accessible surface: 473.012	Positive charged surface: 354.469	Negative charged surface: 118.543	Volume: 244.25
Hydrophobic surface: 315.223	Hydrophilic surface: 157.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.