MMsINC Database Search


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MMsINC code: MMs01296499

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2ncn(c12)C(C)c1ccccc1

InChI:

InChI=1/C19H14N2O2/c1-12(13-7-3-2-4-8-13)21-11-20-16-17(21)19(23)15-10-6-5-9-14(15)18(16)22/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1031 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.78418	SlogP: 3.3633	Reactive groups: 0

Topological Properties
Globularity: 0.118549	Sterimol/B1: 2.18576	Sterimol/B2: 4.00432	Sterimol/B3: 4.99464
Sterimol/B4: 6.19305	Sterimol/L: 15.2386

Surface and Volume Properties
Accessible surface: 522.971	Positive charged surface: 280.555	Negative charged surface: 242.416	Volume: 286.5
Hydrophobic surface: 410.433	Hydrophilic surface: 112.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.