MMsINC Database Search


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MMsINC code: MMs02262517

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N(C(=O)C2C1CN(C2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-18-16-12-20(11-14-7-3-1-4-8-14)13-17(16)19(23)21(18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0197 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.34472	SlogP: 2.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0618118	Sterimol/B1: 3.29489	Sterimol/B2: 3.42493	Sterimol/B3: 3.89019
Sterimol/B4: 5.53921	Sterimol/L: 16.8971

Surface and Volume Properties
Accessible surface: 550.552	Positive charged surface: 321.934	Negative charged surface: 228.618	Volume: 299.125
Hydrophobic surface: 476.191	Hydrophilic surface: 74.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02262518
NCID-ZINC01612028