MMsINC Database Search


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MMsINC code: MMs00277405

Type: Ionized
Formula: C₂₃H₂₃N₂O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22N2O2/c1-2-25-20-6-4-3-5-18(20)19-11-16(7-9-21(19)25)13-24-14-17-8-10-22-23(12-17)27-15-26-22/h3-12,24H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6824 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.18179	SlogP: 4.6059	Reactive groups: 0

Topological Properties
Globularity: 0.110359	Sterimol/B1: 2.39489	Sterimol/B2: 3.1126	Sterimol/B3: 6.00794
Sterimol/B4: 8.40917	Sterimol/L: 18.1634

Surface and Volume Properties
Accessible surface: 654.533	Positive charged surface: 422.489	Negative charged surface: 220.344	Volume: 364.875
Hydrophobic surface: 550.365	Hydrophilic surface: 104.168

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: 0

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Parent related molecule:

MMs00277404
ASINEX-ZINC02746818