MMsINC Database Search


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MMsINC code: MMs00588563

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1cc(ccc1)C1Nc2c(NC3=C1C(=O)CCC3)cccc2

InChI:

InChI=1/C19H18N2O2/c22-13-6-3-5-12(11-13)19-18-16(9-4-10-17(18)23)20-14-7-1-2-8-15(14)21-19/h1-3,5-8,11,19-22H,4,9-10H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.205 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.55935	SlogP: 4.0735	Reactive groups: 1

Topological Properties
Globularity: 0.261288	Sterimol/B1: 2.91041	Sterimol/B2: 3.94577	Sterimol/B3: 4.80757
Sterimol/B4: 8.37072	Sterimol/L: 12.1567

Surface and Volume Properties
Accessible surface: 510.072	Positive charged surface: 348.031	Negative charged surface: 162.042	Volume: 293.125
Hydrophobic surface: 398.127	Hydrophilic surface: 111.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.