MMsINC Database Search


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MMsINC code: MMs00407073

Type: Neutral
Formula: C₂₁H₂₂N₃+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1cccnc1

InChI:

InChI=1/C21H21N3/c1-2-24-20-8-4-3-7-18(20)19-12-16(9-10-21(19)24)13-23-15-17-6-5-11-22-14-17/h3-12,14,23H,2,13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9186 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -3.96855	SlogP: 4.2722	Reactive groups: 0

Topological Properties
Globularity: 0.100108	Sterimol/B1: 2.3263	Sterimol/B2: 2.9199	Sterimol/B3: 5.65054
Sterimol/B4: 8.30249	Sterimol/L: 16.2798

Surface and Volume Properties
Accessible surface: 606.129	Positive charged surface: 403.494	Negative charged surface: 192.633	Volume: 334.75
Hydrophobic surface: 536.048	Hydrophilic surface: 70.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00407074
ASINEX-ZINC04942788