MMsINC Database Search


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MMsINC code: MMs00761241

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O=C1N(CCC[NH+]2CCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H22N2O2/c23-19-16-9-4-7-15-8-5-10-17(18(15)16)20(24)22(19)14-6-13-21-11-2-1-3-12-21/h4-5,7-10H,1-3,6,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7356 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.64203	SlogP: 1.8947	Reactive groups: 0

Topological Properties
Globularity: 0.0649128	Sterimol/B1: 2.61715	Sterimol/B2: 2.83136	Sterimol/B3: 4.90178
Sterimol/B4: 7.24376	Sterimol/L: 16.6948

Surface and Volume Properties
Accessible surface: 578.861	Positive charged surface: 395.546	Negative charged surface: 172.244	Volume: 326.875
Hydrophobic surface: 495.292	Hydrophilic surface: 83.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00761240
CHEMBRIDGE-ZINC04071323