MMsINC Database Search


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MMsINC code: MMs03169374

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

N(=Nc1ccc(N2CCCCCC2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3/c1-16-6-8-17(9-7-16)20-21-18-10-12-19(13-11-18)22-14-4-2-3-5-15-22/h6-13H,2-5,14-15H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.528 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -4.63493	SlogP: 5.79082	Reactive groups: 0

Topological Properties
Globularity: 0.0356462	Sterimol/B1: 3.81302	Sterimol/B2: 3.82794	Sterimol/B3: 3.93307
Sterimol/B4: 4.04782	Sterimol/L: 19.242

Surface and Volume Properties
Accessible surface: 585.871	Positive charged surface: 392.258	Negative charged surface: 193.612	Volume: 311.25
Hydrophobic surface: 577.388	Hydrophilic surface: 8.4829999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.