MMsINC Database Search


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MMsINC code: MMs03607188

Type: Neutral
Formula: C₁₈H₁₈N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H17N3O2/c1-12-3-2-4-13(9-12)18(22)19-14-5-6-16-15(10-14)20-17-11-23-8-7-21(16)17/h2-6,9-10H,7-8,11H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.809 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -4.21497	SlogP: 3.07912	Reactive groups: 0

Topological Properties
Globularity: 0.0170051	Sterimol/B1: 2.57893	Sterimol/B2: 2.63138	Sterimol/B3: 3.32555
Sterimol/B4: 6.21233	Sterimol/L: 18.0407

Surface and Volume Properties
Accessible surface: 560.462	Positive charged surface: 386.323	Negative charged surface: 174.139	Volume: 295.875
Hydrophobic surface: 439.133	Hydrophilic surface: 121.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.