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MMsINC code: MMs00334121

Type: Ionized
Formula: C₂₂H₃₁N₃O+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H29N3O/c1-2-25-21-7-4-3-6-19(21)20-16-18(8-9-22(20)25)17-23-10-5-11-24-12-14-26-15-13-24/h3-4,6-9,16,23H,2,5,10-15,17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2647 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -3.82554	SlogP: 1.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0702447	Sterimol/B1: 1.97204	Sterimol/B2: 2.87722	Sterimol/B3: 6.68815
Sterimol/B4: 7.65004	Sterimol/L: 19.6698

Surface and Volume Properties
Accessible surface: 681.64	Positive charged surface: 511.809	Negative charged surface: 157.885	Volume: 379.5
Hydrophobic surface: 590.645	Hydrophilic surface: 90.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00334120
ASINEX-ZINC04413133