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MMsINC code: MMs02574643

Type: Ionized
Formula: C₂₁H₂₄N₂O₃+2

SMILES:

[o+]1c2c(cc(O)cc2)c(N2CC[NH+](CC2)C)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3/c1-22-9-11-23(12-10-22)19-14-21(15-3-6-17(25-2)7-4-15)26-20-8-5-16(24)13-18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.748 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.13782	SlogP: 2.4298	Reactive groups: 0

Topological Properties
Globularity: 0.0438386	Sterimol/B1: 2.44802	Sterimol/B2: 3.02267	Sterimol/B3: 3.75755
Sterimol/B4: 9.56489	Sterimol/L: 17.8498

Surface and Volume Properties
Accessible surface: 625.843	Positive charged surface: 473.282	Negative charged surface: 143.436	Volume: 352.875
Hydrophobic surface: 495.775	Hydrophilic surface: 130.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02574642
OTAVA-ZINC01971975