MMsINC Database Search


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MMsINC code: MMs01359097

Type: Neutral
Formula: C₁₉H₁₉N₂O₂+

SMILES:

O(C)c1ccccc1CNC(=O)C[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C19H18N2O2/c1-23-18-9-5-4-7-16(18)12-20-19(22)14-21-11-10-15-6-2-3-8-17(15)13-21/h2-11,13H,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1098 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -3.86509	SlogP: 2.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0280446	Sterimol/B1: 2.42936	Sterimol/B2: 3.05607	Sterimol/B3: 3.50159
Sterimol/B4: 7.38297	Sterimol/L: 18.2157

Surface and Volume Properties
Accessible surface: 591.511	Positive charged surface: 397.26	Negative charged surface: 183.437	Volume: 308.25
Hydrophobic surface: 514.304	Hydrophilic surface: 77.207

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