MMsINC Database Search


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MMsINC code: MMs00588561

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C1Nc2c(NC3=C1C(=O)CCC3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.502 kcal/mol

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

Topological Properties
Globularity: 0.215747	Sterimol/B1: 2.8012	Sterimol/B2: 3.86394	Sterimol/B3: 4.00293
Sterimol/B4: 8.48331	Sterimol/L: 12.5107

Surface and Volume Properties
Accessible surface: 511.218	Positive charged surface: 346.701	Negative charged surface: 164.517	Volume: 294.375
Hydrophobic surface: 393.362	Hydrophilic surface: 117.856

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.