MMsINC Database Search


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MMsINC code: MMs00334333

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H22N2O2/c1-24-20-9-5-8-19(15-23-14-17-10-12-22-13-11-17)21(20)25-16-18-6-3-2-4-7-18/h2-13,23H,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9633 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -3.47941	SlogP: 3.732	Reactive groups: 0

Topological Properties
Globularity: 0.217805	Sterimol/B1: 2.20718	Sterimol/B2: 4.46642	Sterimol/B3: 6.27952
Sterimol/B4: 6.6192	Sterimol/L: 13.7791

Surface and Volume Properties
Accessible surface: 585.327	Positive charged surface: 433.366	Negative charged surface: 151.961	Volume: 349.875
Hydrophobic surface: 534.816	Hydrophilic surface: 50.511

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

search links for this molecule:

Parent related molecule:

MMs00334332
ASINEX-ZINC04413565