MMsINC Database Search


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MMsINC code: MMs00258280

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

OCCN1CC[NH+](CC1)CC#CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H25N3O/c26-18-17-24-15-13-23(14-16-24)11-5-6-12-25-21-9-3-1-7-19(21)20-8-2-4-10-22(20)25/h1-4,7-10,26H,11-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7422 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -4.0614	SlogP: 1.25711	Reactive groups: 0

Topological Properties
Globularity: 0.183429	Sterimol/B1: 2.42161	Sterimol/B2: 4.45859	Sterimol/B3: 6.92755
Sterimol/B4: 7.03845	Sterimol/L: 15.4824

Surface and Volume Properties
Accessible surface: 643.927	Positive charged surface: 445.055	Negative charged surface: 188.571	Volume: 367.125
Hydrophobic surface: 541.239	Hydrophilic surface: 102.688

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

search links for this molecule:

Parent related molecule:

MMs00258279
ASINEX-ZINC01811728