MMsINC Database Search


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MMsINC code: MMs00984331

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccccc1C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C20H20N2O/c1-16-9-5-6-12-18(16)21-20(23)19(22-13-7-8-14-22)15-17-10-3-2-4-11-17/h2-14,19H,15H2,1H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7597 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.70838	SlogP: 4.31449	Reactive groups: 0

Topological Properties
Globularity: 0.0766657	Sterimol/B1: 2.57434	Sterimol/B2: 3.65905	Sterimol/B3: 4.62388
Sterimol/B4: 6.4262	Sterimol/L: 16.3849

Surface and Volume Properties
Accessible surface: 558.076	Positive charged surface: 325.887	Negative charged surface: 232.189	Volume: 315.875
Hydrophobic surface: 523.56	Hydrophilic surface: 34.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.