MMsINC Database Search


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MMsINC code: MMs02374618

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

N=1c2c(N(CCC=1NCCC)Cc1ccccc1)cccc2

InChI:

InChI=1/C19H23N3/c1-2-13-20-19-12-14-22(15-16-8-4-3-5-9-16)18-11-7-6-10-17(18)21-19/h3-11H,2,12-15H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.115 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.93679	SlogP: 4.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0576059	Sterimol/B1: 3.52236	Sterimol/B2: 3.61634	Sterimol/B3: 3.76212
Sterimol/B4: 7.87057	Sterimol/L: 15.9556

Surface and Volume Properties
Accessible surface: 567.748	Positive charged surface: 387.492	Negative charged surface: 180.256	Volume: 310.125
Hydrophobic surface: 508.586	Hydrophilic surface: 59.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.