MMsINC Database Search


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MMsINC code: MMs00081542

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1c(nc2c(cc(cc2)C)c1O)C

InChI:

InChI=1/C16H20N2O2/c1-11-3-4-15-13(9-11)16(19)14(12(2)17-15)10-18-5-7-20-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9504 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.53732	SlogP: 1.23874	Reactive groups: 0

Topological Properties
Globularity: 0.08688	Sterimol/B1: 2.2159	Sterimol/B2: 3.47861	Sterimol/B3: 4.24072
Sterimol/B4: 8.18247	Sterimol/L: 14.3416

Surface and Volume Properties
Accessible surface: 514.329	Positive charged surface: 384.759	Negative charged surface: 124.543	Volume: 277.625
Hydrophobic surface: 447.286	Hydrophilic surface: 67.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00081541
ASINEX-ZINC00139818