MMsINC Database Search


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MMsINC code: MMs00726008

Type: Ionized
Formula: C₂₄H₂₄N₃O+

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C[NH2+]Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-28-23-14-12-20(13-15-23)24-21(17-25-16-19-8-4-2-5-9-19)18-27(26-24)22-10-6-3-7-11-22/h2-15,18,25H,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2306 kcal/mol

Physical Properties
Molecular Weight: 370.476 g/mol	logS: -5.46836	SlogP: 4.3443	Reactive groups: 0

Topological Properties
Globularity: 0.110333	Sterimol/B1: 2.14347	Sterimol/B2: 3.53352	Sterimol/B3: 4.77917
Sterimol/B4: 10.5231	Sterimol/L: 17.2258

Surface and Volume Properties
Accessible surface: 672.422	Positive charged surface: 425.472	Negative charged surface: 246.95	Volume: 386.75
Hydrophobic surface: 612.471	Hydrophilic surface: 59.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00726007
CHEMBRIDGE-ZINC02846292