MMsINC Database Search


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MMsINC code: MMs01700321

Type: Neutral
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+](=C(\Nc1ccccc1C(C)C)/c1ccccc1)/C(C)C

InChI:

InChI=1/C19H24N2/c1-14(2)17-12-8-9-13-18(17)21-19(20-15(3)4)16-10-6-5-7-11-16/h5-15H,1-4H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9562 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -5.27058	SlogP: 3.1577	Reactive groups: 0

Topological Properties
Globularity: 0.425806	Sterimol/B1: 2.46324	Sterimol/B2: 4.4568	Sterimol/B3: 6.59291
Sterimol/B4: 7.54142	Sterimol/L: 13.1436

Surface and Volume Properties
Accessible surface: 540.882	Positive charged surface: 363.71	Negative charged surface: 177.171	Volume: 319.75
Hydrophobic surface: 454.722	Hydrophilic surface: 86.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01700322
ENAMINE-ZINC06822165