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MMsINC code: MMs00821563

Type: Ionized
Formula: C₂₁H₃₀N₂O₂+2

SMILES:

O(C)c1cc(cc(OC)c1)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-24-20-12-18(13-21(14-20)25-2)15-22-19-8-10-23(11-9-19)16-17-6-4-3-5-7-17/h3-7,12-14,19,22H,8-11,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1324 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.39553	SlogP: 1.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0480159	Sterimol/B1: 2.57099	Sterimol/B2: 3.23162	Sterimol/B3: 4.102
Sterimol/B4: 7.73849	Sterimol/L: 18.8898

Surface and Volume Properties
Accessible surface: 666.994	Positive charged surface: 523.471	Negative charged surface: 143.523	Volume: 368.5
Hydrophobic surface: 605.498	Hydrophilic surface: 61.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00821562
CHEMBRIDGE-ZINC04989381