MMsINC Database Search


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MMsINC code: MMs02146412

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C18H18N2O/c1-12-8-13(2)15-10-17(20-16(15)9-12)18(21)19-11-14-6-4-3-5-7-14/h3-10,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3224 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.68957	SlogP: 3.98114	Reactive groups: 0

Topological Properties
Globularity: 0.0400932	Sterimol/B1: 2.28771	Sterimol/B2: 3.61713	Sterimol/B3: 3.6186
Sterimol/B4: 7.42962	Sterimol/L: 16.0546

Surface and Volume Properties
Accessible surface: 556.178	Positive charged surface: 318.901	Negative charged surface: 232.514	Volume: 285.625
Hydrophobic surface: 481.821	Hydrophilic surface: 74.357

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