MMsINC Database Search


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MMsINC code: MMs03944757

Type: Neutral
Formula: C₁₇H₁₈N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-22-13-6-4-5-12(11-13)17(21)18-10-9-16-19-14-7-2-3-8-15(14)20-16/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8307 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -3.63789	SlogP: 1.96307	Reactive groups: 0

Topological Properties
Globularity: 0.0348555	Sterimol/B1: 2.55802	Sterimol/B2: 3.95758	Sterimol/B3: 3.95873
Sterimol/B4: 5.23546	Sterimol/L: 19.6748

Surface and Volume Properties
Accessible surface: 575.126	Positive charged surface: 384.804	Negative charged surface: 190.322	Volume: 289
Hydrophobic surface: 451.749	Hydrophilic surface: 123.377

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.