MMsINC Database Search


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MMsINC code: MMs02210374

Type: Neutral
Formula: C₂₂H₂₀N₃+

SMILES:

[N+]1(=CC=C(n2nc3CCCCc3c12)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N3/c1-3-9-17(10-4-1)21-15-16-24(18-11-5-2-6-12-18)22-19-13-7-8-14-20(19)23-25(21)22/h1-6,9-12,15-16H,7-8,13-14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.166 kcal/mol

Physical Properties
Molecular Weight: 326.423 g/mol	logS: -5.45343	SlogP: 4.38743	Reactive groups: 0

Topological Properties
Globularity: 0.0893439	Sterimol/B1: 3.42337	Sterimol/B2: 3.46098	Sterimol/B3: 4.83167
Sterimol/B4: 6.32585	Sterimol/L: 16.026

Surface and Volume Properties
Accessible surface: 580.517	Positive charged surface: 384.269	Negative charged surface: 196.248	Volume: 331.125
Hydrophobic surface: 558.04	Hydrophilic surface: 22.477

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: no related molecules available.