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IBS-ZINC00523601

MMsINC code: MMs01745822

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCC[NH+](C1)Cc1cc(ccc1)C

InChI:

InChI=1/C23H28N2O/c1-18-6-4-7-19(14-18)15-24-12-5-10-22(16-24)23(26)25-13-11-20-8-2-3-9-21(20)17-25/h2-4,6-9,14,22H,5,10-13,15-17H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4135 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -4.03307	SlogP: 2.90759	Reactive groups: 0

Topological Properties
Globularity: 0.0737987	Sterimol/B1: 4.02789	Sterimol/B2: 4.24376	Sterimol/B3: 4.41199
Sterimol/B4: 4.99818	Sterimol/L: 19.1531

Surface and Volume Properties
Accessible surface: 650.117	Positive charged surface: 450.521	Negative charged surface: 199.595	Volume: 373.875
Hydrophobic surface: 607.68	Hydrophilic surface: 42.437

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01745821
IBS-ZINC00523601