MMsINC Database Search


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MMsINC code: MMs00284093

Type: Neutral
Formula: C₂₀H₂₃N₂+

SMILES:

[NH+](/CCc1ccccc1)=C/1\N(c2c(cc(cc2)C)C=C\1)CC

InChI:

InChI=1/C20H22N2/c1-3-22-19-11-9-16(2)15-18(19)10-12-20(22)21-14-13-17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6928 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -4.81008	SlogP: 2.56989	Reactive groups: 0

Topological Properties
Globularity: 0.0279487	Sterimol/B1: 2.19987	Sterimol/B2: 2.57228	Sterimol/B3: 3.74429
Sterimol/B4: 7.90802	Sterimol/L: 17.9099

Surface and Volume Properties
Accessible surface: 578.807	Positive charged surface: 373.492	Negative charged surface: 205.315	Volume: 320.5
Hydrophobic surface: 525.477	Hydrophilic surface: 53.33

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

MMs00284094
ASINEX-ZINC03042432