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MMsINC code: MMs01855220

Type: Neutral
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(Nc1ccc(cc1)C)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C21H21N3O/c1-16-9-11-18(12-10-16)22-20(25)15-23-14-19(17-6-3-2-4-7-17)24-13-5-8-21(23)24/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.959 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -4.83572	SlogP: 3.86869	Reactive groups: 0

Topological Properties
Globularity: 0.0879164	Sterimol/B1: 2.41146	Sterimol/B2: 4.0981	Sterimol/B3: 5.876
Sterimol/B4: 7.1251	Sterimol/L: 17.5993

Surface and Volume Properties
Accessible surface: 623.561	Positive charged surface: 417.855	Negative charged surface: 205.706	Volume: 336.75
Hydrophobic surface: 553.324	Hydrophilic surface: 70.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.