MMsINC Database Search


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MMsINC code: MMs01282159

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(=O)CC1Nc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H16N2O3/c1-12(21)13-6-5-9-15(10-13)20-17(22)11-16(18(20)23)19-14-7-3-2-4-8-14/h2-10,16,19H,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6465 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.80212	SlogP: 2.6332	Reactive groups: 0

Topological Properties
Globularity: 0.0898622	Sterimol/B1: 2.1101	Sterimol/B2: 3.35938	Sterimol/B3: 4.47169
Sterimol/B4: 7.41515	Sterimol/L: 15.4579

Surface and Volume Properties
Accessible surface: 551.393	Positive charged surface: 298.793	Negative charged surface: 252.6	Volume: 291.25
Hydrophobic surface: 428.605	Hydrophilic surface: 122.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.