MMsINC Database Search


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MMsINC code: MMs01246623

Type: Neutral
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(N(C(C)C)c1ccccc1)C[n+]1ccc(cc1)C

InChI:

InChI=1/C17H21N2O/c1-14(2)19(16-7-5-4-6-8-16)17(20)13-18-11-9-15(3)10-12-18/h4-12,14H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7962 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.01514	SlogP: 2.99052	Reactive groups: 0

Topological Properties
Globularity: 0.132727	Sterimol/B1: 3.61421	Sterimol/B2: 3.9539	Sterimol/B3: 3.97421
Sterimol/B4: 5.71409	Sterimol/L: 14.8256

Surface and Volume Properties
Accessible surface: 536.285	Positive charged surface: 351.7	Negative charged surface: 184.585	Volume: 288.375
Hydrophobic surface: 448.867	Hydrophilic surface: 87.418

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.