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MMsINC code: MMs03415040

Type: Ionized
Formula: C₂₁H₃₁N₂O+

SMILES:

O=C(N)C(C(C)C)(CC[NH+](CC)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H30N2O/c1-5-23(6-2)15-14-21(16(3)4,20(22)24)19-13-9-11-17-10-7-8-12-18(17)19/h7-13,16H,5-6,14-15H2,1-4H3,(H2,22,24)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.436 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -5.41281	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.293811	Sterimol/B1: 3.34486	Sterimol/B2: 3.54325	Sterimol/B3: 6.19609
Sterimol/B4: 7.64396	Sterimol/L: 13.6399

Surface and Volume Properties
Accessible surface: 595.51	Positive charged surface: 401.452	Negative charged surface: 186.595	Volume: 364.5
Hydrophobic surface: 443.769	Hydrophilic surface: 151.741

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

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:

MMs03415039
PUBCHEM-ZINC05848167