MMsINC Database Search


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MMsINC code: MMs00415139

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1N=C(N(Cc2cc(ccc2C)C)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O3/c1-12-4-5-13(2)15(10-12)11-20-17(19-23-18(20)21)14-6-8-16(22-3)9-7-14/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.864 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.33101	SlogP: 3.89244	Reactive groups: 0

Topological Properties
Globularity: 0.109111	Sterimol/B1: 2.2013	Sterimol/B2: 2.86246	Sterimol/B3: 3.99814
Sterimol/B4: 8.90644	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 512.133	Positive charged surface: 303.152	Negative charged surface: 208.981	Volume: 295.5
Hydrophobic surface: 425.439	Hydrophilic surface: 86.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.