MMsINC Database Search


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MMsINC code: MMs02498527

Type: Ionized
Formula: C₂₂H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c4c(ccc3cc2ccc1)cccc4

InChI:

InChI=1/C22H21N3O/c1-25(2)13-12-23-22(26)19-9-5-7-16-14-17-11-10-15-6-3-4-8-18(15)20(17)24-21(16)19/h3-11,14H,12-13H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.306 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -5.71761	SlogP: 2.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0437326	Sterimol/B1: 2.26037	Sterimol/B2: 4.84378	Sterimol/B3: 5.91141
Sterimol/B4: 8.37616	Sterimol/L: 15.2693

Surface and Volume Properties
Accessible surface: 609.269	Positive charged surface: 395.255	Negative charged surface: 191.473	Volume: 349.375
Hydrophobic surface: 503.209	Hydrophilic surface: 106.06

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:

MMs02498526
NCID-ZINC05808491