MMsINC Database Search


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MMsINC code: MMs00588757

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13-6-5-7-15(10-13)19-18(22)14-11-17(21)20(12-14)16-8-3-2-4-9-16/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)=72.7671 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.73857	SlogP: 2.98662	Reactive groups: 0

Topological Properties
Globularity: 0.0263419	Sterimol/B1: 2.51955	Sterimol/B2: 3.24599	Sterimol/B3: 4.20975
Sterimol/B4: 5.75145	Sterimol/L: 18.2351

Surface and Volume Properties
Accessible surface: 547.778	Positive charged surface: 330.338	Negative charged surface: 217.44	Volume: 290.125
Hydrophobic surface: 476.864	Hydrophilic surface: 70.914

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.