MMsINC Database Search


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MMsINC code: MMs00459227

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

OC=1c2c(N(Cc3ccccc3)C(=O)C=1C(=O)C)cccc2

InChI:

InChI=1/C18H15NO3/c1-12(20)16-17(21)14-9-5-6-10-15(14)19(18(16)22)11-13-7-3-2-4-8-13/h2-10,21H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.786 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.89948	SlogP: 3.3579	Reactive groups: 1

Topological Properties
Globularity: 0.137512	Sterimol/B1: 2.16468	Sterimol/B2: 3.53019	Sterimol/B3: 3.67581
Sterimol/B4: 9.61287	Sterimol/L: 12.302

Surface and Volume Properties
Accessible surface: 490.113	Positive charged surface: 285.699	Negative charged surface: 204.414	Volume: 278.125
Hydrophobic surface: 407.281	Hydrophilic surface: 82.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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.