MMsINC Database Search


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MMsINC code: MMs00124508

Type: Neutral
Formula: C₁₅H₂₂N₃O+

SMILES:

O=C(N(C)c1cc2[n+](CC)c(n(c2cc1)CC)C)C

InChI:

InChI=1/C15H22N3O/c1-6-17-11(3)18(7-2)15-10-13(8-9-14(15)17)16(5)12(4)19/h8-10H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.11 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -2.31838	SlogP: 2.79252	Reactive groups: 0

Topological Properties
Globularity: 0.0513654	Sterimol/B1: 2.13983	Sterimol/B2: 2.32579	Sterimol/B3: 3.67212
Sterimol/B4: 8.63369	Sterimol/L: 13.788

Surface and Volume Properties
Accessible surface: 501.585	Positive charged surface: 363.557	Negative charged surface: 138.028	Volume: 274.75
Hydrophobic surface: 391.592	Hydrophilic surface: 109.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.