MMsINC Database Search


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MMsINC code: MMs02427680

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+](CC\C=C/1\c2c(CN(c3c\1cccc3)C)cccc2)(C)C

InChI:

InChI=1/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3/p+1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.883 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -3.44698	SlogP: 2.68639	Reactive groups: 0

Topological Properties
Globularity: 0.275379	Sterimol/B1: 2.13173	Sterimol/B2: 3.48974	Sterimol/B3: 7.11733
Sterimol/B4: 7.79015	Sterimol/L: 13.9483

Surface and Volume Properties
Accessible surface: 574.298	Positive charged surface: 443.567	Negative charged surface: 130.731	Volume: 326.125
Hydrophobic surface: 510.119	Hydrophilic surface: 64.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs02427681
NCID-ZINC05011237