MMsINC Database Search


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MMsINC code: MMs03963988

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C19H21N3O2/c1-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-12-15(23-2)9-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1111 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.46168	SlogP: 4.3844	Reactive groups: 0

Topological Properties
Globularity: 0.135711	Sterimol/B1: 2.70672	Sterimol/B2: 4.25074	Sterimol/B3: 5.88402
Sterimol/B4: 6.64518	Sterimol/L: 16.884

Surface and Volume Properties
Accessible surface: 622.489	Positive charged surface: 432.007	Negative charged surface: 190.482	Volume: 326.875
Hydrophobic surface: 517.592	Hydrophilic surface: 104.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.