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MMsINC code: MMs01904165

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C20H28N4O/c1-3-22-8-10-23(11-9-22)14-20(25)24-7-6-19-17(13-24)16-12-15(2)4-5-18(16)21-19/h4-5,12,21H,3,6-11,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9383 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -2.77307	SlogP: 0.84779	Reactive groups: 0

Topological Properties
Globularity: 0.031802	Sterimol/B1: 3.29983	Sterimol/B2: 3.78499	Sterimol/B3: 4.03241
Sterimol/B4: 6.4769	Sterimol/L: 20.0575

Surface and Volume Properties
Accessible surface: 641.178	Positive charged surface: 498.733	Negative charged surface: 137.053	Volume: 357.625
Hydrophobic surface: 529.947	Hydrophilic surface: 111.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Parent related molecule:

MMs01904164
IBS-ZINC04871593