MMsINC Database Search


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MMsINC code: MMs03021168

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

o1c(c(nc1CC[NH2+]C(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-15(2)21-14-13-18-22-19(16-9-5-3-6-10-16)20(23-18)17-11-7-4-8-12-17/h3-12,15,21H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1671 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.25359	SlogP: 3.52287	Reactive groups: 0

Topological Properties
Globularity: 0.0439167	Sterimol/B1: 2.45386	Sterimol/B2: 3.92865	Sterimol/B3: 5.19158
Sterimol/B4: 7.09248	Sterimol/L: 16.7964

Surface and Volume Properties
Accessible surface: 617.471	Positive charged surface: 416.552	Negative charged surface: 200.919	Volume: 330.125
Hydrophobic surface: 534.837	Hydrophilic surface: 82.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03021167
PUBCHEM-ZINC03609088