MMsINC Database Search


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MMsINC code: MMs00975986

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1C(=NCC1C)c1n(ccc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O2/c1-12-10-17-16(20-12)15-4-3-9-18(15)11-13-5-7-14(19-2)8-6-13/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8674 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.64586	SlogP: 2.9767	Reactive groups: 0

Topological Properties
Globularity: 0.0641341	Sterimol/B1: 2.27102	Sterimol/B2: 3.4226	Sterimol/B3: 4.04118
Sterimol/B4: 8.12146	Sterimol/L: 16.2735

Surface and Volume Properties
Accessible surface: 528.189	Positive charged surface: 369.684	Negative charged surface: 158.505	Volume: 272.75
Hydrophobic surface: 448.948	Hydrophilic surface: 79.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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.