MMsINC Database Search


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MMsINC code: MMs02854478

Type: Neutral
Formula: C₁₆H₂₀NO₃+

SMILES:

O1c2c(OC1)cc1c(c[n+](cc1)CCCCC)c2OC

InChI:

InChI=1/C16H20NO3/c1-3-4-5-7-17-8-6-12-9-14-16(20-11-19-14)15(18-2)13(12)10-17/h6,8-10H,3-5,7,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2016 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.43914	SlogP: 3.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0527029	Sterimol/B1: 2.59263	Sterimol/B2: 4.01419	Sterimol/B3: 4.81911
Sterimol/B4: 5.57386	Sterimol/L: 16.9401

Surface and Volume Properties
Accessible surface: 533.757	Positive charged surface: 417.464	Negative charged surface: 106.521	Volume: 275.875
Hydrophobic surface: 423.009	Hydrophilic surface: 110.748

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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Ions/Tautomers related molecules: no related molecules available.