MMsINC Database Search


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MMsINC code: MMs00684463

Type: Ionized
Formula: C₂₄H₂₆N₄O₂+2

SMILES:

Oc1c2ncccc2ccc1C[NH+]1CC[NH+](CC1)Cc1ccc2c(nccc2)c1O

InChI:

InChI=1/C24H24N4O2/c29-23-19(7-5-17-3-1-9-25-21(17)23)15-27-11-13-28(14-12-27)16-20-8-6-18-4-2-10-26-22(18)24(20)30/h1-10,29-30H,11-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.536 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -3.47536	SlogP: 1.2106	Reactive groups: 0

Topological Properties
Globularity: 0.101425	Sterimol/B1: 2.10056	Sterimol/B2: 3.56565	Sterimol/B3: 5.93266
Sterimol/B4: 6.67911	Sterimol/L: 19.6934

Surface and Volume Properties
Accessible surface: 676.047	Positive charged surface: 497.419	Negative charged surface: 167.695	Volume: 397.875
Hydrophobic surface: 566.897	Hydrophilic surface: 109.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00684462
CHEMBRIDGE-ZINC01189825