MMsINC Database Search


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MMsINC code: MMs03187930

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1ccccc1N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H21N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-11H,12-16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.104 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -2.68586	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0560025	Sterimol/B1: 2.89286	Sterimol/B2: 3.27162	Sterimol/B3: 4.25824
Sterimol/B4: 6.16207	Sterimol/L: 17.7651

Surface and Volume Properties
Accessible surface: 564.699	Positive charged surface: 387.479	Negative charged surface: 177.22	Volume: 297.375
Hydrophobic surface: 522.991	Hydrophilic surface: 41.708

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03187931
PUBCHEM-ZINC04987834