MMsINC Database Search


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MMsINC code: MMs03771200

Type: Neutral
Formula: C₁₇H₁₈N₃O+

SMILES:

O=C(NCc1[nH]c2[n+](c1)cccc2C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O/c1-12-5-7-14(8-6-12)17(21)18-10-15-11-20-9-3-4-13(2)16(20)19-15/h3-9,11H,10H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5375 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -4.28424	SlogP: 2.56664	Reactive groups: 0

Topological Properties
Globularity: 0.0823937	Sterimol/B1: 2.52691	Sterimol/B2: 3.88091	Sterimol/B3: 4.55301
Sterimol/B4: 6.26744	Sterimol/L: 16.5713

Surface and Volume Properties
Accessible surface: 550.743	Positive charged surface: 366.885	Negative charged surface: 183.858	Volume: 283
Hydrophobic surface: 442.869	Hydrophilic surface: 107.874

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.