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MMsINC code: MMs00407732

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)Cc1nc2c(n1CCCCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H29N3O2/c1-19-8-10-20(11-9-19)28-15-5-4-12-26-22-7-3-2-6-21(22)24-23(26)18-25-13-16-27-17-14-25/h2-3,6-11H,4-5,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4782 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.39113	SlogP: 3.15182	Reactive groups: 0

Topological Properties
Globularity: 0.0564209	Sterimol/B1: 2.91964	Sterimol/B2: 4.91781	Sterimol/B3: 5.42287
Sterimol/B4: 8.52233	Sterimol/L: 19.2712

Surface and Volume Properties
Accessible surface: 724.881	Positive charged surface: 523.503	Negative charged surface: 201.378	Volume: 397.125
Hydrophobic surface: 671.468	Hydrophilic surface: 53.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00407731
ASINEX-ZINC04943197