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MMsINC code: MMs02248913

Type: Ionized
Formula: C₂₂H₂₆N₂O+2

SMILES:

Oc1cc(ccc1C[NH2+]Cc1ccccc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-22-13-20(16-23-14-18-7-3-1-4-8-18)11-12-21(22)17-24-15-19-9-5-2-6-10-19/h1-13,23-25H,14-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4059 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -3.99095	SlogP: 2.985	Reactive groups: 0

Topological Properties
Globularity: 0.0817352	Sterimol/B1: 2.42984	Sterimol/B2: 3.10228	Sterimol/B3: 4.73961
Sterimol/B4: 8.00252	Sterimol/L: 17.0377

Surface and Volume Properties
Accessible surface: 670.467	Positive charged surface: 445.904	Negative charged surface: 224.563	Volume: 360.625
Hydrophobic surface: 586.251	Hydrophilic surface: 84.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02248912
NCID-ZINC01594596