MMsINC Database Search


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MMsINC code: MMs02162832

Type: Ionized
Formula: C₁₃H₁₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCOc1cc(ccc1)C#N

InChI:

InChI=1/C13H16N2O2/c14-11-12-2-1-3-13(10-12)17-9-6-15-4-7-16-8-5-15/h1-3,10H,4-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1901 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -1.95117	SlogP: -0.147816	Reactive groups: 0

Topological Properties
Globularity: 0.117278	Sterimol/B1: 3.04351	Sterimol/B2: 3.69632	Sterimol/B3: 4.0893
Sterimol/B4: 6.64534	Sterimol/L: 13.2713

Surface and Volume Properties
Accessible surface: 480.141	Positive charged surface: 351.069	Negative charged surface: 129.072	Volume: 239.625
Hydrophobic surface: 363.68	Hydrophilic surface: 116.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02162831
MAYBRIDGE-ZINC04277389