MMsINC Database Search


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MMsINC code: MMs02553913

Type: Neutral
Formula: C₁₇H₁₉N₂O₂+

SMILES:

OC(=O)c1ccc(\N=C\c2ccc([N+](C)(C)C)cc2)cc1

InChI:

InChI=1/C17H18N2O2/c1-19(2,3)16-10-4-13(5-11-16)12-18-15-8-6-14(7-9-15)17(20)21/h4-12H,1-3H3/p+1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1468 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -3.07605	SlogP: 3.3321	Reactive groups: 0

Topological Properties
Globularity: 0.0309995	Sterimol/B1: 2.48564	Sterimol/B2: 2.76632	Sterimol/B3: 4.34753
Sterimol/B4: 4.85368	Sterimol/L: 17.9507

Surface and Volume Properties
Accessible surface: 542.517	Positive charged surface: 380.648	Negative charged surface: 161.869	Volume: 287.75
Hydrophobic surface: 379.128	Hydrophilic surface: 163.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02553914
OTAVA-ZINC00083974