MMsINC Database Search


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MMsINC code: MMs01240434

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H18N2O2/c1-13-7-5-6-10-16(13)20-12-14(11-17(20)21)18(22)19-15-8-3-2-4-9-15/h2-10,14H,11-12H2,1H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2463 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.42512	SlogP: 2.98662	Reactive groups: 0

Topological Properties
Globularity: 0.0753784	Sterimol/B1: 2.46216	Sterimol/B2: 2.51819	Sterimol/B3: 5.04721
Sterimol/B4: 5.77431	Sterimol/L: 17.3316

Surface and Volume Properties
Accessible surface: 544.594	Positive charged surface: 318.196	Negative charged surface: 226.398	Volume: 292
Hydrophobic surface: 475.236	Hydrophilic surface: 69.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.