MMsINC Database Search


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MMsINC code: MMs00545104

Type: Neutral
Formula: C₂₃H₂₃N₂+

SMILES:

[NH2+](Cc1ccccc1)Cc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H22N2/c1-3-9-19(10-4-1)15-24-16-21-18-25(17-20-11-5-2-6-12-20)23-14-8-7-13-22(21)23/h1-14,18,24H,15-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1542 kcal/mol

Physical Properties
Molecular Weight: 327.451 g/mol	logS: -4.8207	SlogP: 4.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0807144	Sterimol/B1: 2.33337	Sterimol/B2: 3.55231	Sterimol/B3: 5.19707
Sterimol/B4: 7.37051	Sterimol/L: 18.0999

Surface and Volume Properties
Accessible surface: 639.598	Positive charged surface: 387.117	Negative charged surface: 248.027	Volume: 353.75
Hydrophobic surface: 596.982	Hydrophilic surface: 42.616

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

MMs00545105
CHEMBLOCK-ZINC04173596