MMsINC Database Search


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MMsINC code: MMs03437896

Type: Neutral
Formula: C₁₇H₁₈N₃O+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(NCc2ccccc2)cc1

InChI:

InChI=1/C17H17N3O/c1-2-4-13(5-3-1)11-18-14-6-7-16-15(10-14)19-17-12-21-9-8-20(16)17/h1-7,10,18H,8-9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0465 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -3.33542	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.0399513	Sterimol/B1: 3.61015	Sterimol/B2: 3.61295	Sterimol/B3: 3.67562
Sterimol/B4: 4.39687	Sterimol/L: 17.5362

Surface and Volume Properties
Accessible surface: 536.921	Positive charged surface: 382.179	Negative charged surface: 154.743	Volume: 277.5
Hydrophobic surface: 433.551	Hydrophilic surface: 103.37

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.