MMsINC Database Search


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MMsINC code: MMs00635447

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(CCC)C2=O)C

InChI:

InChI=1/C19H18N2O4/c1-3-8-21-18(24)13-6-5-12(10-14(13)19(21)25)17(23)20-15-9-11(2)4-7-16(15)22/h4-7,9-10,22H,3,8H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2732 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.54567	SlogP: 2.95892	Reactive groups: 0

Topological Properties
Globularity: 0.0173327	Sterimol/B1: 2.54832	Sterimol/B2: 3.35435	Sterimol/B3: 3.73427
Sterimol/B4: 5.59486	Sterimol/L: 19.0376

Surface and Volume Properties
Accessible surface: 605.377	Positive charged surface: 358.816	Negative charged surface: 246.561	Volume: 315.5
Hydrophobic surface: 425.798	Hydrophilic surface: 179.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.